lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIKey: WZJNXZCYSULXQG-FLFQWRMESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.46, ALogP 4.94, HBA 4, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1)c1ccccc1
InChIKey: GRTMFGLGTIRPOE-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.46, ALogP 3.49, HBA 4, HBD 1, PSA 91.75, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(CNC(=O)c3ccc4c(c3)CN(Cc3ccccc3)C(=O)[C@H](CC(=O)O)N4)nc2n1
InChIKey: VGIVAILUJIKYAT-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.54, ALogP 2.99, HBA 6, HBD 4, PSA 140.31, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccnc1)n2C1CCCCC1
InChIKey: VWPMOWBTEWHDCX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.38, ALogP 4.3, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cccc3ccccc23)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIKey: AQOCTSUNFMASEP-PNHLSOANSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.49, ALogP 5.54, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): COCC(=O)Nc1cccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)c1
InChIKey: UUDXMIIAUDPHHM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.56, ALogP 3.58, HBA 8, HBD 1, PSA 96.62, QED 0.43
Compound (SMILES): c1ccc(CN2CCC3CN(c4ncnc5oc(-c6ccncc6)nc45)CC32)cc1
InChIKey: ZRQSQJJJAAWHOY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 398.47, ALogP 3.39, HBA 7, HBD 0, PSA 71.18, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIKey: OCJSQFMUNPNIOB-PKLNKYFDSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 231.27, ALogP -0.26, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CCCCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: GTLQCBCRWKXGPA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.61, ALogP 6.02, HBA 4, HBD 1, PSA 76.07, QED 0.32
Compound (SMILES): Cc1oc2ccc(NC(=O)c3ccc(F)cc3)nc2c1CCN(C)C
InChIKey: GQSPCQAPLIPSQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 341.39, ALogP 3.63, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)Cc2ccccc2)CCCC1CN(C)C
InChIKey: LWNYVECHJPKUMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.56, ALogP 4.01, HBA 5, HBD 0, PSA 51.54, QED 0.61
Compound (SMILES): CN1CCC(c2coc3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: HRWIWORTVMTKLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 353.4, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): C[C@H]1CN2CCC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIKey: RTKCAPCJZGUNIG-KHYQJUJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.74, ALogP 1.62, HBA 7, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): C[C@H]1CN2CCC[C@H]2C(=O)N[C@H](C(=O)ON)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIKey: YWXWWAAUBAPOIS-KHYQJUJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 553.75, ALogP 0.95, HBA 9, HBD 4, PSA 142.86, QED 0.3
Compound (SMILES): O=C(O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NNJZKBSBEDXVMB-QNWWVVALSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 564.77, ALogP 3.94, HBA 6, HBD 4, PSA 132.8, QED 0.22
Compound (SMILES): COC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: ZXTLIZPIFBLEJG-OOXLLSTPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 578.8, ALogP 4.03, HBA 7, HBD 3, PSA 121.8, QED 0.19
Compound (SMILES): N=C(N)c1cccc(NC(=O)Nc2cccc(C(=N)N)c2)c1
InChIKey: KRUVSRGJKCHYMY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Binding affinity to WNV NS2B(K96A)-NS3 protease measured as change of 15N chemical shift of Ala36 by NMR spectroscopy
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.33, ALogP 1.9, HBA 3, HBD 6, PSA 140.87, QED 0.38
Compound (SMILES): CCCCNc1ncnc2oc(-c3ccccc3)nc12
InChIKey: CNWGRALRYULBFI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 268.32, ALogP 3.5, HBA 5, HBD 1, PSA 63.84, QED 0.72
Compound (SMILES): C/C(CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21)=N\O
InChIKey: GSUGYQZMVUFGGQ-KOEQRZSOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.5, ALogP 3.9, HBA 6, HBD 2, PSA 108.66, QED 0.24
Compound (SMILES): C=CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: OUOYKLAFNZPFND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.48, ALogP 4.23, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCO)C1=O
InChIKey: KVGZQXFPZKQSAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.47, ALogP 3.04, HBA 5, HBD 2, PSA 96.3, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: BGOXVMFCSBFTSC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 584.6, ALogP 6.27, HBA 7, HBD 1, PSA 87.39, QED 0.25
Compound (SMILES): Nc1ncc(NCc2ccccc2)c(N)n1
InChIKey: VIFSSLHUQKUVOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 215.26, ALogP 1.25, HBA 5, HBD 3, PSA 89.85, QED 0.72
Compound (SMILES): Nc1ncc(NCc2ccccc2Cl)c(N)n1
InChIKey: FDPHZPJAQRHPPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 249.71, ALogP 1.91, HBA 5, HBD 3, PSA 89.85, QED 0.77
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1ccccc1
InChIKey: XKXLBHSNDSFICW-ZHACJKMWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 3.16, HBA 2, HBD 1, PSA 43.09, QED 0.49
Compound (SMILES): CCCCCCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: LJKONOGXCOXSCA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 287.36, ALogP 3.92, HBA 3, HBD 2, PSA 58.56, QED 0.46
Compound (SMILES): O=C(O)C1C(C(=O)OCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIKey: FPOUQQHQTRACGO-ZFDZMSFRSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 1.61, HBA 4, HBD 1, PSA 72.83, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
InChIKey: HFVAFDPGUJEFBQ-UHFFFAOYSA-M
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.28, ALogP 1.12, HBA 6, HBD 3, PSA 128.97, QED 0.45
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1
InChIKey: BRCUVPAXYQULRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 1.38, HBA 7, HBD 1, PSA 123.68, QED 0.7
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(NCc2ccccc2)c1
InChIKey: SPMMLCCLNJGITG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 297.31, ALogP 2.53, HBA 4, HBD 2, PSA 83.47, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCCC3)c2)cc1
InChIKey: QVPBCWZFUHMPKO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 531.44, ALogP 7.16, HBA 4, HBD 2, PSA 74.33, QED 0.28
Compound (SMILES): C#CCN(Cc1ccc2ncnc(S)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: SVOPWQHENMPODP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Growth inhibition of thymidylate synthase(TS) in L1210 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.53, ALogP 2.61, HBA 7, HBD 4, PSA 132.72, QED 0.2
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC#CCN1CCCC1
InChIKey: LFYOFNAHUKMYKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.46, ALogP 2.58, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: TXKNTECYPPKEIK-QHCPKHFHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.53, ALogP 4.93, HBA 6, HBD 3, PSA 117.59, QED 0.35
Compound (SMILES): COc1cc2c3c(c1OC)N(c1ccc(F)cc1)CC3CNCC2
InChIKey: XYNLJBRCCYTMSL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 328.39, ALogP 3.22, HBA 4, HBD 1, PSA 33.73, QED 0.94
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccc(N)cc1)N2C
InChIKey: VGZIPEKHHWAZOW-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 318.37, ALogP 1.45, HBA 6, HBD 1, PSA 81.86, QED 0.67
Compound (SMILES): Oc1ccc(C2CCN(CC(O)CCc3ccccc3)CC2)cc1
InChIKey: XLCDZDPSIMQWPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-raclopride binding at Dopamine receptor D2 in rat brain membranes.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.45, ALogP 3.57, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): CCC(C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(C)=O
InChIKey: YYLNKTJSYRKEGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.48, ALogP 4.22, HBA 5, HBD 1, PSA 67.59, QED 0.39
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HWLWTXLSPMBBBR-SBROXDMYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 779.83, ALogP -0.1, HBA 9, HBD 8, PSA 275.66, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2CC3(CCCC3)CCO2)cc1
InChIKey: QJDAHGQPUYDKFR-POZJPKTBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity against HIV protease
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 572.77, ALogP 4.17, HBA 6, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CCC[C@]1(O)CCO[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: BAFUJFOZQTUAIK-CIXDGQAGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity against HIV protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 576.76, ALogP 3.14, HBA 7, HBD 3, PSA 125.4, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1
InChIKey: BXUKXQCTXHHKOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.56, ALogP 2.68, HBA 7, HBD 3, PSA 133.22, QED 0.41
Compound (SMILES): COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: BCSQOKKPMXNMHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 6129 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.45, ALogP 3.24, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)n1
InChIKey: ZGNRKLLCRYGEIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CNC1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QNQZREPZGYVFSK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: YJVFEZJUIQWNRX-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.31, ALogP 2.32, HBA 4, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JKZBIUMNKJTCCD-QODBNQAKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 450.5, ALogP -1.43, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CC(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(N)=O)cc1
InChIKey: VRTFVTFEFOLEOS-PNLZDCPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 412.44, ALogP 2.14, HBA 6, HBD 2, PSA 111.32, QED 0.72
Compound (SMILES): CN1CCC(c2coc3ccc(NC(=O)c4c(F)cccc4Cl)nc23)CC1
InChIKey: SLHURYLZMBDSBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 387.84, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): CC(C(=O)N(C)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: XYTKJAULWRPGOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 283.33, ALogP 2.87, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): COC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YDYAANGTXBLIKA-JTMBZJAXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 555.72, ALogP 1.82, HBA 8, HBD 3, PSA 142.11, QED 0.2
Compound (SMILES): O=C(O)C[C@H]1CN2CCCC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIKey: YWHNRGRRUCGZTF-AKYLNMCCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 596.77, ALogP 1.47, HBA 8, HBD 5, PSA 165.14, QED 0.29
Compound (SMILES): O=C(O)C[C@H]1CN2CCC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIKey: SZOJAVBSSYTJEN-LKKMOIQDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 582.75, ALogP 1.08, HBA 8, HBD 5, PSA 165.14, QED 0.3
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1
InChIKey: ABSXHTJGFTULRK-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 409.46, ALogP 3.14, HBA 4, HBD 2, PSA 100.54, QED 0.62
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(CO)o1)n2C1CCCCC1
InChIKey: PCNSQMSHCZZTCX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 3.99, HBA 5, HBD 2, PSA 88.49, QED 0.75
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: SSTPNIFAXADXPJ-YEWKZZRTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 649.79, ALogP 1.95, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1cccs1)c1ccc2ccccc2c1
InChIKey: HKCXATAGMOKJIB-DEDYPNTBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 1678 nM (pChEMBL 5.78000020980835)
Descriptors: MW 415.56, ALogP 5.62, HBA 4, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: BZSZGWMXNUZTGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 473.6, ALogP 7.18, HBA 5, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HNOQXIHXDUUCOW-ATQGWHGASA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity against porcine erythrocyte calpain I was determined
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 601.7, ALogP 3.52, HBA 7, HBD 3, PSA 139.9, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RJCATVYOHCZSIZ-JEZWYNFKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 673.86, ALogP 4.68, HBA 5, HBD 6, PSA 149.34, QED 0.08
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1CN
InChIKey: PFWVDEMGTZCRQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.44, ALogP 4.08, HBA 3, HBD 1, PSA 40.18, QED 0.79
Compound (SMILES): CN(C)CC1CCCc2c1c1ccccc1n2Cc1ccccc1
InChIKey: IECAIIIDXWJGQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.46, ALogP 4.67, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)c1
InChIKey: ZMWYPHJRULTAQZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.63, ALogP 5.18, HBA 7, HBD 1, PSA 87.39, QED 0.31
Compound (SMILES): CC(C)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: YLRMGWBHSGYWBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.53, ALogP 4.7, HBA 4, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(Cl)cc2)CCCC1CN(C)C
InChIKey: XVIUTJCCMYWUHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.97, ALogP 4.52, HBA 5, HBD 0, PSA 51.54, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1)c1ccccc1
InChIKey: UKXFQNNXQPKCRG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.61, ALogP 5.25, HBA 7, HBD 1, PSA 87.39, QED 0.33
Compound (SMILES): CN1CCC(c2coc3ccc(NC(=O)c4c(F)cc(F)cc4F)nc23)CC1
InChIKey: GXBIYXIMLSXCCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 389.38, ALogP 4.31, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): COCCNc1ncnc2oc(-c3ccccc3)nc12
InChIKey: VYUMYQQFEYDJIZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 270.29, ALogP 2.34, HBA 6, HBD 1, PSA 73.07, QED 0.72
Compound (SMILES): CO/N=C(\C)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: VAYGJVPRZINQDX-NLRVBDNBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.52, ALogP 4.07, HBA 6, HBD 1, PSA 97.66, QED 0.29
Compound (SMILES): CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: FCOLKBXPGMWLAH-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.46, ALogP 1.61, HBA 7, HBD 1, PSA 106.05, QED 0.81
Compound (SMILES): C[C@H](OCc1ccccc1)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: HPMFXCYVKKQLSR-LQGLAIQGSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.53, ALogP 3.16, HBA 5, HBD 5, PSA 145.19, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)CC(=O)c1ccccc1
InChIKey: SBPRDYIPEHBDCW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CCCCC/C=C/CCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: NWRHJZYWOLKOEW-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.42, ALogP 4.86, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): COC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: FWZUEGTXKCZRSX-IBGZPJMESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 384.38, ALogP 3.78, HBA 6, HBD 1, PSA 83.45, QED 0.84
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc[nH]1)n2C1CCCCC1
InChIKey: DBWRASORCAABEO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.37, ALogP 4.23, HBA 3, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): CCON(C)C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HDTAQXNAIIYKMX-GOTSBHOMSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 497.59, ALogP 3.03, HBA 6, HBD 2, PSA 114.04, QED 0.32
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: YPLGNDYBRBVBCT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125]ET-1 binding to human Endothelin A receptor expressed in vero cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.46, ALogP 2.46, HBA 5, HBD 4, PSA 124.96, QED 0.5
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCC2CCCC2)C1=O
InChIKey: ULWGGAREJTVAJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.54, ALogP 4.85, HBA 4, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: BTWIKWLZLWUPEG-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.32, ALogP 1.94, HBA 5, HBD 1, PSA 89.9, QED 0.93
Compound (SMILES): CCCCCC1(CCCCC)NC(c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccc(C)cc21
InChIKey: UNVJHXJVNFPUCI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 468.69, ALogP 8.11, HBA 2, HBD 3, PSA 56.5, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCCC2)cc1
InChIKey: ZNADXPDTFGGDRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 531.44, ALogP 7.16, HBA 4, HBD 2, PSA 74.33, QED 0.28
Compound (SMILES): O=C(N[C@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-WKDCXCOVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): COC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2Oc3ccccc3C(=O)[C@]12C#N
InChIKey: IZAXZIOCCZDGLA-MVDKKGTRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.54
Compound (SMILES): CCN(CC)CC#CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: MKQCZOPZDXSARS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.47, ALogP 2.83, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CC(=N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XKNLDUVCXUEIJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 470.36, ALogP 5.32, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: BFGGUSIFWZNZMT-BIMSFFEPSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 626.71, ALogP -1.22, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): CCC(C(=O)N(C)O)c1ccc(CC(C)C)cc1
InChIKey: MDKGKIDXVPSWOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 249.35, ALogP 3.23, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): COC(=O)N(O)C(C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: PYLHIEWFFQYPSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.45, ALogP 4.05, HBA 6, HBD 1, PSA 76.82, QED 0.4
Compound (SMILES): CCCCOC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: LFOTZWGFFSSZFR-UHFFFAOYSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: The compound was tested for it's inhibitory activity against Onchocerca volvulus Glutathione S-transferase 2
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 479.51, ALogP -1.22, HBA 9, HBD 6, PSA 222.42, QED 0.11
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: XSVWCUOLZFHGBK-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.51, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(C#CCN(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: AYDNYRGVUVKXMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.83, ALogP 3.32, HBA 5, HBD 2, PSA 93.61, QED 0.4
Compound (SMILES): Cn1c(N)nc(O)c2ccnc1-2
InChIKey: LDIVGLFDBUNMHD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Compound is evaluated for competitive inhibition against xanthine oxidase from cow's milk
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 164.17, ALogP 0.21, HBA 5, HBD 2, PSA 76.96, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: LBQJSFYZGDEZEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 397.38, ALogP 3.37, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): Nc1ncc(OCc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: MNVXWWRJCBELHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.44, ALogP 2.29, HBA 8, HBD 2, PSA 133.66, QED 0.42
Compound (SMILES): COc1ccc(COc2cnc(N)nc2N)cc1
InChIKey: UBPUPPMUXQKNQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 246.27, ALogP 1.23, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2c3c(c4cc(OC)ccc42)C(CN(C)C)CCC3)c1
InChIKey: FMMHFIJNISTTOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 458.58, ALogP 3.89, HBA 7, HBD 0, PSA 70, QED 0.54
Compound (SMILES): COC(=O)C1C(C(=O)Nc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1O2
InChIKey: XIWDKKMLXLWQMI-IALDZJHCSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.73, ALogP 2.02, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: KOGYAFJMDIIGFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.44, ALogP 3.68, HBA 4, HBD 1, PSA 76.07, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)s1
InChIKey: XWSZNWDVKNTVNC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.45, ALogP 5.28, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: GTDOJZMTDFGYAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.55, ALogP 6.17, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1cccs1)c1ccccc1
InChIKey: SPPHJQRBMCMDGZ-LFIBNONCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 365.5, ALogP 4.47, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(O)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: BDLDSSMAHRDDGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP 3.43, HBA 5, HBD 2, PSA 96.3, QED 0.53
Compound (SMILES): Cc1nc(N)nc(N)c1Cc1ccccc1
InChIKey: XUVFLMZAMCGKSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): O=C(NO)c1ccc2cc3ccccc3cc2c1
InChIKey: YGGCUZPPJKJWPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.26, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccncc1)n2C1CCCCC1
InChIKey: CVIRNAAUEWWASE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 321.38, ALogP 4.3, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: JVKAAONZEZMOCF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.42, ALogP 3.96, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: IFMGBOCDRNFDIC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 320.4, ALogP 3.7, HBA 4, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: VJHUUUYKIKSXKH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.38, ALogP 4.3, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CC(C)(C)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: AOUVEUHNGDWKMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.55, ALogP 5.09, HBA 4, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCC2CCCC2)C1=O
InChIKey: LHSRBWPZMWYSRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.51, ALogP 4.46, HBA 4, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): O=C(Nc1cccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)c1)c1ccccc1
InChIKey: SDHHOFBLTRTNNH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.61, ALogP 5.25, HBA 7, HBD 1, PSA 87.39, QED 0.33
Compound (SMILES): O=C(NO)c1cccc(C(=O)c2ccccc2)c1
InChIKey: LAZDNRBVPKMJSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.25, ALogP 2.04, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): Cc1c(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)[nH]c2ccccc12
InChIKey: LLDRQUJLFNJZRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 5.7, HBA 3, HBD 2, PSA 70.91, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(-c3ccc(Cl)cc3)o1)n2C1CCCCC1
InChIKey: VOJBDYSYPYOBDI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.9, ALogP 6.82, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(C(=O)NO)cc1
InChIKey: ACMIPAPWWYGZNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 193.25, ALogP 2, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CC(O)C2=COc3ccccc3O2)CC1
InChIKey: LNKPJEIVCYIHAB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity of compound against Beta-1 adrenergic receptor in isolated guinea pig left atria
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.44, ALogP 3.05, HBA 7, HBD 2, PSA 79.98, QED 0.71
Compound (SMILES): Nc1ncc(CSc2ccc3ccccc3c2)c(N)n1
InChIKey: CWBULLIIEUGLCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 282.37, ALogP 3.09, HBA 5, HBD 2, PSA 77.82, QED 0.72