lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1
InChIKey: SRUISGSHWFJION-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(NC(=N)N)cc4c2C[C@@]3(O)C1C5
InChIKey: YMNSASVAVCIKSU-DMJBVAGSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 431.5, ALogP 2.1, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: QFRGLRMEOOMESR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 580.03, ALogP 2.13, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)C2)c1.O=C(O)C(F)(F)F
InChIKey: DARAPECOQQMDSM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 563.58, ALogP 1.61, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)C1(Cn2cnnn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LFQYTJOKHWRPDK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 559.61, ALogP 1.78, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: GCVLEFZELCJDJX-JYBLDVITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 22.32 nM (pChEMBL 7.650000095367432)
Descriptors: MW 498.63, ALogP 3.7, HBA 5, HBD 5, PSA 104.6, QED 0.27
Compound (SMILES): COc1cccc2c1cc(C(=O)NCc1ccc(O)cc1)n2Cc1cccc(C(=N)N)c1
InChIKey: LYWMYQYMANFBNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.49, ALogP 3.62, HBA 5, HBD 4, PSA 113.36, QED 0.27
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccc(Cl)cc3)cc3ccccc32)c1
InChIKey: KMPZXPPNVVWCSE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.91, ALogP 4.56, HBA 3, HBD 3, PSA 83.9, QED 0.32
Compound (SMILES): CN(CCCC[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIKey: HPGFTHGEURVKTK-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.34, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)CCCCNC(=O)C(F)(F)F
InChIKey: YOFVFCMUTNTFLX-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 326.32, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CN(CCC[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIKey: YNWMYUYBZIPITM-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.32, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): N/C(S)=N/CCC[C@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested for the competitive inhibition of nitric oxide synthase (n) using [14C]L-citrulline as radioligand.; value ranges from 0.06-2 uM
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): CN(CC[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIKey: KRBKPFYNPPXXLI-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 312.29, ALogP 1.49, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)c1ccccc1
InChIKey: PEVGKAAGTGDOGA-LLVKDONJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 235.28, ALogP 2.45, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: AAJVCQPQGWUYMD-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 233.33, ALogP 1.83, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): Cc1ccncc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HXDJUAFXVNSSAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1cccc(O)c1
InChIKey: WSMRBGAHWJNHED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 1.96, HBA 6, HBD 3, PSA 96.22, QED 0.73
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccccc1
InChIKey: VVJDVIDJTVHKEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.28, ALogP 2.26, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C(OC1COc2cccc(O)c2C1)c1ccc(O)c(O)c1O
InChIKey: WEAANANDEZSHEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)c(Cl)c3ccccc32)c1
InChIKey: RAILUPZTMRJAKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.97, ALogP 5.71, HBA 3, HBD 3, PSA 83.9, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccncc2)cc1
InChIKey: FNGMSYDWBSGMPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): Cc1cnc(-c2cccnc2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: KJUCYHRLQYDCLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.41, ALogP 3.52, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccnc2-c2cccnc2)cc1
InChIKey: UKAQGBBFNWGTGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.38, ALogP 3.21, HBA 4, HBD 0, PSA 59.92, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2CN)cc1
InChIKey: QYOLOJDFFYMZOK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.46, ALogP 4.46, HBA 3, HBD 3, PSA 67.15, QED 0.78
Compound (SMILES): CC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: NBDAUFXJXMBQRC-ZETCQYMHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 187.24, ALogP 1.49, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)c1
InChIKey: NODOOVCFKLFCGG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.46, ALogP 4.3, HBA 5, HBD 2, PSA 72.36, QED 0.81
Compound (SMILES): COCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: PGSFVPPKTKWKLJ-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 217.26, ALogP 1.12, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2-c2cccnc2)cc1
InChIKey: DBYDCJSATBOJOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.38, ALogP 4.23, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): CC1(C)O[C@@H]2O[C@H]3C(CO)=NO[C@H]3[C@@H]2O1
InChIKey: PUAVIHWBWBQURE-YWIQKCBGSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P29853
Assay: Inhibition of beta-galactosidase from Aspergillus niger
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 215.21, ALogP -0.39, HBA 6, HBD 1, PSA 69.51, QED 0.64
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: AYRBFDFQLSQIBI-DGPALRBDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity for Growth factor receptor bound protein 2 SH2 domain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 708.75, ALogP 3.08, HBA 6, HBD 7, PSA 225.22, QED 0.08
Compound (SMILES): CCN(CC)CC(O)COc1ccccc1C(=O)c1ccccc1
InChIKey: GMNUWTLMPFWNMY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 327.42, ALogP 3, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: CKFCUQCADGWOMJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 31960 nM (pChEMBL 4.5)
Descriptors: MW 277.36, ALogP 2.11, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): c1ccc(CN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: BRTXNRFPFUCUNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.4, ALogP 2.78, HBA 4, HBD 0, PSA 24.94, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2ccc(O)c(O)c2O[C@H]1c1ccc(O)c(O)c1
InChIKey: QXEZDDGFPNELCL-OFSOJUDTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase
Measurement: IC50 = 94700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 528.69, ALogP 7.58, HBA 7, HBD 4, PSA 116.45, QED 0.1
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: VTMJKPGFERYGJF-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration for half maximal inhibition of PI hydrolysis (mGluR1a)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 195.17, ALogP 0.47, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)ccc1[C@H](N)C(=O)O
InChIKey: SGIKDIUCJAUSRD-QMMMGPOBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.2, ALogP 0.78, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cc1ncccc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HUQCYZLKBCHDRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)c(C)c1
InChIKey: HQSYGAHDGYLCMH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.48, ALogP 5.09, HBA 4, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(Cc2ccccc2)n1
InChIKey: ZLBZPXISWSFBTR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 412.52, ALogP 4.72, HBA 6, HBD 2, PSA 85.25, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XIZSMQBWVQNHCA-NIRMQQKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 7.0
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1210.5
Compound (SMILES): CN1CC[C@@H]2CN3CCc4cccc(c43)[C@@H]2C1
InChIKey: YASBOGFWAMXINH-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity analysed on 5-HT 2A in rat stomach fundus.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 228.34, ALogP 2.1, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1
InChIKey: ZKEXKWQUJJJULZ-GBXCKJPGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 519.04, ALogP 2.3, HBA 5, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3ccccc3O)O2)cc1
InChIKey: XDLZFBKHPVNBAA-IXBIJAQISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.44, ALogP 4.48, HBA 5, HBD 2, PSA 99.78, QED 0.67
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1
InChIKey: NXCNRQBBNYHOOQ-WMUKYIDKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.43, ALogP 4.17, HBA 5, HBD 1, PSA 92.44, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)CCc1ccccc1
InChIKey: JMHGMBRMIWBUPG-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 263.34, ALogP 2.71, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)CC1CCCCC1
InChIKey: WRSGJTAPAYTZOO-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 255.36, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PGGUOGKHUUUWAF-ROUUACIJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 362.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIKey: FOHHNHSLJDZUGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in Chinese hamster ovary cells expressing HERG Kv11.1
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 500.43, ALogP 8.64, HBA 2, HBD 1, PSA 23.47, QED 0.28
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccc(C)c1
InChIKey: KMUXUSWRGMZIBW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.45, ALogP 4.78, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2ncc(Br)cn2)C(=O)O)c2ccccc21
InChIKey: QVGXUVBAAYSIBS-KNQAVFIVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 483.32, ALogP 2.58, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCC/C3=N/O)cc1
InChIKey: SYOKJAHPTIWVLF-QQTULTPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 402.47, ALogP 3.79, HBA 6, HBD 2, PSA 72.31, QED 0.36
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3O)cc1
InChIKey: GQVNYCJRZSTERX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 389.47, ALogP 3.64, HBA 5, HBD 2, PSA 59.95, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NCCN1CCOCC1
InChIKey: CAUKQDKEFXPRBB-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 758, ALogP 2.57, HBA 10, HBD 6, PSA 187.01, QED 0.12
Compound (SMILES): CC(C)(C)S(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NCCN1CCOCC1
InChIKey: RHHGJPFVWVSRCI-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 795.04, ALogP 0.94, HBA 11, HBD 5, PSA 216.96, QED 0.13
Compound (SMILES): O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: RMEDXOLNCUSCGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 379.44, ALogP 3.68, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GNAFBSFVPOUZOX-HJJSHCOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.79, ALogP 2.26, HBA 8, HBD 4, PSA 130.92, QED 0.26
Compound (SMILES): CC(C)[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: YMNBXYLOSIKZGL-MRVPVSSYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: MCWDCZIDTUQRHK-FDDDBJFASA-N
Target: AMP deaminase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P81072
Assay: Inhibition of Oryctolagus cuniculus (rabbit) muscle adenylate deaminase
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.21, ALogP -1.45, HBA 9, HBD 4, PSA 160.05, QED 0.49
Compound (SMILES): CSc1cnc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)nc1
InChIKey: CTXGHPQMXKYMJZ-OFNKIYASSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 450.52, ALogP 2.54, HBA 7, HBD 2, PSA 104.65, QED 0.55
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: DZCBXTWKCFKQPR-WMEOFMBSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 531.61, ALogP 1.58, HBA 6, HBD 6, PSA 192.71, QED 0.24
Compound (SMILES): COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@@H]1COc2ccc(OCc3nc4cc(F)c(F)cc4s3)cc2[C@@H]1O
InChIKey: OFYJBLBCZNRWLC-DLUDVSRJSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding of Cysteinyl leukotriene receptor 1 to guinea pig lung membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 616.59, ALogP 5.71, HBA 8, HBD 2, PSA 106.98, QED 0.24
Compound (SMILES): COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@@H]1COc2ccc(OCc3ccc4ccc(Cl)cc4n3)cc2[C@@H]1O
InChIKey: MPAVKANPTWXZRO-DNOBIOAJSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding of Cysteinyl leukotriene receptor 1 to guinea pig lung membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 609.02, ALogP 6.02, HBA 7, HBD 2, PSA 106.98, QED 0.25
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)(C)CC3)cc1
InChIKey: LXKQQGFVXIEZTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.435 nM (pChEMBL 9.359999656677246)
Descriptors: MW 401.52, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NC1CN2CCC1CC2
InChIKey: PGNVZOWWCORLLI-HTFLNRIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 754.01, ALogP 3.33, HBA 9, HBD 6, PSA 177.78, QED 0.14
Compound (SMILES): CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XYHGSCQMKHVELZ-CRDZJPMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 846.1, ALogP 2.67, HBA 11, HBD 6, PSA 221.15, QED 0.11
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2cncnc21
InChIKey: ZTSORWGHRMIOHU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity against calf intestine adenosine deaminase enzyme
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 262.36, ALogP 2.72, HBA 5, HBD 1, PSA 63.83, QED 0.78
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)s1
InChIKey: SVXOJPZSTRVYFC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.48, ALogP 4.85, HBA 5, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LRFMFWHEDLJLKJ-HJJSHCOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.79, ALogP 2.26, HBA 8, HBD 4, PSA 130.92, QED 0.26
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2cnccc21
InChIKey: XKKYZFAHTVMHFQ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity against calf intestine adenosine deaminase enzyme
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 261.37, ALogP 3.32, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CN[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIKey: PGTZOYPMRUMGFH-UPVQGACJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 525.52, ALogP 4.01, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: PVLJETXTTWAYEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.5, ALogP 3.41, HBA 6, HBD 1, PSA 70.05, QED 0.52
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)cc1OC
InChIKey: GDAJGLDMCDMPIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: OTGFUFFEOQCMME-GTKRZRNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 850.1, ALogP 3.58, HBA 10, HBD 6, PSA 211.92, QED 0.1
Compound (SMILES): CN1CCN(C(=O)CS(=O)(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIKey: SJYFMYYDKCEPKC-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 759.97, ALogP 1.58, HBA 10, HBD 5, PSA 203.13, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[S+]([O-])CC(=O)NCCN1CCOCC1
InChIKey: KHMZOPGYFWVVAB-ZPRQFHQLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 774, ALogP 1.59, HBA 10, HBD 6, PSA 210.07, QED 0.11
Compound (SMILES): O=C(O[C@H]1C[C@@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)C1CNc2ccccc21
InChIKey: AUTMMRXGMHRYPS-JYMWAKCPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 326.4, ALogP 1.93, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2cccnc21
InChIKey: PRFXZVZXDOZWIL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity against calf intestine adenosine deaminase enzyme
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 261.37, ALogP 3.32, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): O=C(O)[C@@H](Oc1ccccc1Cl)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: IVWIQIFWYAYEJU-DGPALRBDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.88, ALogP 6.56, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: AFVXCMZTRNKQLP-OQOOGSQVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 714.89, ALogP 2.6, HBA 9, HBD 4, PSA 165.06, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc(Br)cs2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: AWXAHWJTZBZGDD-ZQOZVIGDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 698.73, ALogP 3.69, HBA 8, HBD 4, PSA 118.03, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ARFWEJPKRPPMNX-ZBCLOIOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 649.78, ALogP 3.15, HBA 7, HBD 4, PSA 118.03, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)O
InChIKey: ZUFLKCVDEABOFS-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 645.82, ALogP 3.21, HBA 8, HBD 6, PSA 182.74, QED 0.16
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3)c3ccccc32)n1
InChIKey: LZPJHRAWMATYTH-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 508.58, ALogP 4.01, HBA 6, HBD 2, PSA 104.65, QED 0.39
Compound (SMILES): O=C(NCC#Cc1c[nH]cn1)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: YZCNNGYXTMBYEO-IGYGKHONSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 595.73, ALogP 3.19, HBA 5, HBD 3, PSA 124.26, QED 0.24
Compound (SMILES): Cc1ccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: RLZUSDGCLWDQGG-VEEOACQBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 561.47, ALogP 6.21, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): Cc1cc(C)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: NHVWTLKWIKMKNS-BHYZAODMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 575.49, ALogP 6.52, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): COc1cccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: NXJHZQRDQFTXEZ-VEEOACQBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 577.46, ALogP 5.91, HBA 5, HBD 2, PSA 88.1, QED 0.27
Compound (SMILES): C#Cc1ccc(S(=O)(=O)NC(=O)NCCCC)cc1
InChIKey: QKHCGTBZNDYWTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 280.35, ALogP 1.46, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3ccc(C)cc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: FVWWHXXCNJDXHS-PPTMTGTBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 552.63, ALogP 4.32, HBA 7, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): O=C(CP(=O)(O)O)NO
InChIKey: LDKRAXXVBWHMRH-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 155.05, ALogP -1.33, HBA 3, HBD 4, PSA 106.86, QED 0.22
Compound (SMILES): CC(C)CC(C(=O)NCCN1CCOCC1)[S+]([O-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NBIRSMNKLQGFQM-NVWQRDAZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 830.11, ALogP 3, HBA 10, HBD 6, PSA 210.07, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NCc1ccncc1
InChIKey: IJKDEJYTYFVZEY-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 735.95, ALogP 3.83, HBA 9, HBD 6, PSA 187.43, QED 0.11
Compound (SMILES): Cl.Cl.N=C(Nc1cccc(CN)c1)n1cccn1
InChIKey: KSHKDNZYYOXJIK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 215.26, ALogP 1.24, HBA 4, HBD 3, PSA 79.72, QED 0.52
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: TWAJXJHCRRIGAN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.98, ALogP 5.37, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3cnnn3)CC(c3cccc(C(=N)N)c3)=NO2)cc1.O=C(O)C(F)(F)F
InChIKey: NCMUDDSTWPVWFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 587.67, ALogP 2.51, HBA 10, HBD 4, PSA 190.33, QED 0.15
Compound (SMILES): CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3cnnn3)CC(c3cccc(C(=N)N)c3)=NO2)cc1.O=C(O)C(F)(F)F
InChIKey: NVXKPWLDUOJUIN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 559.61, ALogP 1.73, HBA 10, HBD 4, PSA 190.33, QED 0.18
Compound (SMILES): COc1cccc2c1CCN(CCN1CCN(c3ccc(Cl)cc3)CC1)C2=O
InChIKey: RSEPGIMWDIKONM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.92, ALogP 3.17, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: IXXYABZMVOOTJB-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 715.96, ALogP 2.8, HBA 9, HBD 6, PSA 177.78, QED 0.13
Compound (SMILES): CC(C)CC(SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN1CCOCC1
InChIKey: UMCCGPMTQQAPPI-CRDZJPMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 814.11, ALogP 3.99, HBA 10, HBD 6, PSA 187.01, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1C[N+]2([O-])CCC1CC2
InChIKey: CFQJOCYCVRMDEC-JMCMPXHESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 802.01, ALogP 2.03, HBA 10, HBD 6, PSA 231.74, QED 0.1
Compound (SMILES): N=C(N)c1ccc2oc(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: PUICDTWHASVUFT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.37, ALogP 4.76, HBA 3, HBD 3, PSA 83.24, QED 0.37
Compound (SMILES): CC(N)(CO)C(O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ABRKDKHVTPOTTA-PUSIOWJLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 256.31, ALogP -1.88, HBA 6, HBD 4, PSA 122.61, QED 0.43
Compound (SMILES): CC(C)(N)C(O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BGLKOWWSRSEPEL-PEHGTWAWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 240.31, ALogP -0.85, HBA 5, HBD 3, PSA 102.38, QED 0.56
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCC=C3)cc1
InChIKey: UKJKGQUJKWNSRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.159 nM (pChEMBL 9.800000190734863)
Descriptors: MW 371.45, ALogP 4.23, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): CCC(C)[C@H](C=O)NC(=O)OC(C)(C)C
InChIKey: YJAAJMSZVZJPOQ-GKAPJAKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 215.29, ALogP 2.12, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CCCCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: XLWMVICOJYHICO-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 229.32, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): CCC(C)[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: YJAAJMSZVZJPOQ-YGPZHTELSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 215.29, ALogP 2.12, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)C(C)(C)C
InChIKey: VNUGLZHZXINMND-MRVPVSSYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 215.29, ALogP 2.12, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): C[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: OEQRZPWMXXJEKU-LURJTMIESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 173.21, ALogP 1.1, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: DMUWRNDTNGVXSO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 530.63, ALogP 4.77, HBA 5, HBD 5, PSA 143, QED 0.13
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)OCCCCCCOC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: YJDKSHGBRADVOT-IHXJLJSNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 854.01, ALogP 10.14, HBA 12, HBD 1, PSA 170.22, QED 0.05
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)NCCCCCCNC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: WBTHGTHFGYAVNF-IHXJLJSNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 852.04, ALogP 9.28, HBA 10, HBD 3, PSA 175.82, QED 0.05
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)Oc3ccccc3OC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccccc4Cl)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: VAQSKICDKGIOMV-BUPKHEAXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 855.38, ALogP 10.78, HBA 11, HBD 1, PSA 146.43, QED 0.06
Compound (SMILES): c1ccc2c(CC3NCCc4c3[nH]c3ccccc43)cccc2c1
InChIKey: DGANJOHHVPOURX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]-ketanserin from rat 5-HT2B expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 312.42, ALogP 4.75, HBA 1, HBD 2, PSA 27.82, QED 0.55
Compound (SMILES): COC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)OC(C)C(O)C1O
InChIKey: PGCZNTNNZCKKFG-SABQHFGXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 544.51, ALogP 0.37, HBA 12, HBD 5, PSA 189.28, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccc(Cl)cc3)CC1)CCC2
InChIKey: WZKDDXSAKSUASX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 398.98, ALogP 5.37, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): O=C(OCCC1COc2cc(O)c(O)cc2C1)c1ccc(O)c(O)c1O
InChIKey: ZLAOMLWJCCKPLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 362.33, ALogP 2.01, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCN1CCN(c3ccc(Cl)cc3)CC1)CC2
InChIKey: FLUICVJCLNQVDT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.92, ALogP 3.17, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1cccc(O)c1O
InChIKey: GNFKQARJGCIGNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 = 37240 nM (pChEMBL 4.429999828338623)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49