lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(Br)cc1)C(=O)O
InChIKey: UUKCZAOMOHMMFV-GDNBJRDFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.28, ALogP 4.44, HBA 3, HBD 3, PSA 100.62, QED 0.44
Compound (SMILES): c1ccc(C(NC2=NCCN2)c2ccccc2)cc1
InChIKey: UZQOTGNKCVYIFU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 2.32, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN(C)C)C1
InChIKey: XOOJWROJJGHQPD-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PSRCPDFTPXSARE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.42, ALogP 3.79, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UJHOOSFHNXHHKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.66, ALogP 6.63, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc(Cl)c1
InChIKey: VCBSWJNDIGSNCL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 411.8, ALogP 4.78, HBA 4, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): Oc1ccc2c3c1OC1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DKEIJHBYXUNGCD-VKZBBXDISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): C[C@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]
InChIKey: LWCMIKHZQAGDAM-MERQFXBCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.31, ALogP 0.56, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): C[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN(C)C)C1
InChIKey: XOOJWROJJGHQPD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OCc1ccccn1
InChIKey: WXJFTRVJBDTLCM-RQBSCEBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 679.8, ALogP 5.92, HBA 9, HBD 4, PSA 151.77, QED 0.11
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1nc2ccccc2[nH]1
InChIKey: CMHODBMVRLRLOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 261.28, ALogP 3.07, HBA 2, HBD 2, PSA 61.54, QED 0.55
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OC
InChIKey: POWGIEXWLGAZNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 292.34, ALogP 0.56, HBA 7, HBD 2, PSA 104.45, QED 0.82
Compound (SMILES): NC1=NCC(Cc2ccc3c(c2)OCCO3)C(N)=N1
InChIKey: BGGJCVGEWWWVHU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 260.3, ALogP 0.3, HBA 6, HBD 2, PSA 95.22, QED 0.8
Compound (SMILES): O=c1ccc2ccccc2cc1-c1nc2ccccc2[nH]1
InChIKey: OZPIXWTVOIXFBH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.31, ALogP 3.74, HBA 2, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(OCC(=O)O)cc2)cc1
InChIKey: YCBVIUUCNAGJPI-IGKIAQTJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 573.62, ALogP 2.41, HBA 9, HBD 6, PSA 183.52, QED 0.17
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(I)cc1)C(=O)O
InChIKey: GPCWOYHBFZZYKD-GDNBJRDFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.28, ALogP 4.28, HBA 3, HBD 3, PSA 100.62, QED 0.31
Compound (SMILES): O=C(NC1CCNC1)c1ccc2[nH]c(-c3cc4ccccc4nc3O)cc2c1
InChIKey: XINNQVHBRVROQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.43, ALogP 3.18, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1cccc(I)c1)C(=O)O
InChIKey: UTOXOZGVFPIENW-DHDCSXOGSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.28, ALogP 4.28, HBA 3, HBD 3, PSA 100.62, QED 0.31
Compound (SMILES): CCCCCCCCOc1c(OC)cc(CC2CN=C(N)N=C2N)cc1OC
InChIKey: OTTAXGGOFALDRS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 390.53, ALogP 3.29, HBA 7, HBD 2, PSA 104.45, QED 0.53
Compound (SMILES): Cc1cc(CC2CN=C(N)N=C2N)cc(C)c1O
InChIKey: CUEOPJOAMXKQSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 246.31, ALogP 0.85, HBA 5, HBD 3, PSA 96.99, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: DEHBKCBJXJWRAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 318.38, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CC1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: BMUFHJJGKINDQD-LJDVJVEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 671.8, ALogP 5.85, HBA 7, HBD 5, PSA 155.67, QED 0.09
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: UVPHTIRJUNYMJM-YJKSHLCKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 672.78, ALogP 5.98, HBA 7, HBD 5, PSA 149.88, QED 0.1
Compound (SMILES): Cc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: CKRRAJMIYUMXET-AQSWXANUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 656.78, ALogP 6.27, HBA 6, HBD 4, PSA 129.65, QED 0.11
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(C(=O)N4CCOCC4)cnc3N(C)C(=O)C2)cc1
InChIKey: SSKQPRHAUWNJAB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.54, ALogP 3.08, HBA 8, HBD 0, PSA 105.81, QED 0.43
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3ncc(Br)cc3NC(=O)C2)cc1
InChIKey: LDXCAOJWIUQHLY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 447.3, ALogP 4.35, HBA 6, HBD 1, PSA 85.06, QED 0.5
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Br)cnc3N(C)C(=O)C2)cc1
InChIKey: INTHZPIXJSURQD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 461.32, ALogP 4.37, HBA 6, HBD 0, PSA 76.27, QED 0.44
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2Cl)c2ccccc2C(=O)C[C@H]1C(=O)NCC1N=NN=N1
InChIKey: HEECQUOGFVNUCD-FKVSENEQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 644.18, ALogP 5.93, HBA 8, HBD 1, PSA 136.23, QED 0.4
Compound (SMILES): NC1CCN(C(=O)c2ccc3[nH]c(-c4cc5ccccc5nc4O)cc3c2)C1
InChIKey: CCVLFWJUTCIGQQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.43, ALogP 3.26, HBA 4, HBD 3, PSA 95.24, QED 0.5
Compound (SMILES): CC(C)c1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C
InChIKey: OKLLIYLFTVZZKR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 379.5, ALogP 5.36, HBA 3, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(OCC(=O)O)c2)cc1
InChIKey: PEQOUGKDQPMJIF-IGKIAQTJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 573.62, ALogP 2.41, HBA 9, HBD 6, PSA 183.52, QED 0.17
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: BYFWUSSAVWEOTB-OZXSUGGESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 543.6, ALogP 2.65, HBA 8, HBD 6, PSA 174.29, QED 0.2
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(n1)C1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: PGZYSMSBROYGAI-YOLQKYPRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.58, ALogP 4.46, HBA 5, HBD 2, PSA 65.82, QED 0.6
Compound (SMILES): CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: IWNZFRIMIJVODM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 453.54, ALogP 4.69, HBA 6, HBD 1, PSA 83.09, QED 0.53
Compound (SMILES): CCN1C(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2)C(C(=O)O)=C1C(=O)O
InChIKey: OKZJXWRODZEZBB-OAHLLOKOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against rabbit muscle glycogen phosphorylase a in the absence of AMP
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.4, ALogP 2.75, HBA 5, HBD 2, PSA 104.14, QED 0.74
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nc[nH]n1
InChIKey: PDNQJHCIOPMOOL-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 661.9, ALogP 2.73, HBA 10, HBD 5, PSA 175.56, QED 0.18
Compound (SMILES): CCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: WFCGDQWAICWEOO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.55, ALogP 5.34, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc21
InChIKey: UFEYOJAXAPVSJT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.97, ALogP 5.64, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): CN(CCc1ccccc1N)CCN1CCCC1
InChIKey: PABROVQVIZYMHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 247.39, ALogP 1.84, HBA 3, HBD 1, PSA 32.5, QED 0.78
Compound (SMILES): CCCCCCCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O
InChIKey: COJDHUOVUZNXTR-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 87090 nM (pChEMBL 4.059999942779541)
Descriptors: MW 395.44, ALogP 5.24, HBA 5, HBD 0, PSA 72.91, QED 0.26
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: PKFBWEUIKKCWEW-WEZTXPJVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 404.64, ALogP 5.54, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4cccs4)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: NFBWKDIKGMERSD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.56, ALogP 4.68, HBA 8, HBD 0, PSA 81.2, QED 0.39
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(C4CCCCC4)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: SVSNCAKBFYRFJM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.58, ALogP 5, HBA 7, HBD 0, PSA 81.2, QED 0.42
Compound (SMILES): Cc1cn2c(n1)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=Nc1cc(Cl)c(Cl)cc1-2
InChIKey: VSSLLBNOROTXBE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 473.37, ALogP 6.21, HBA 6, HBD 0, PSA 60.89, QED 0.31
Compound (SMILES): Cc1cc2c(cc1C)-n1ccnc1CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: JQHKCSULALWRAG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.5, ALogP 5.21, HBA 6, HBD 0, PSA 60.89, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCCCCn2ncc(Cl)c(N3CCN(CC4COc5ccccc5O4)CC3)c2=O)CC1
InChIKey: WUFGLRYZWOUQQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 679.31, ALogP 5.42, HBA 10, HBD 0, PSA 75.54, QED 0.21
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCCn2ncc(Cl)c(N3CCN(CC4COc5ccccc5O4)CC3)c2=O)CC1
InChIKey: PCDOWAYMDIDVIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 665.28, ALogP 5.03, HBA 10, HBD 0, PSA 75.54, QED 0.22
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Br)cnc3NC(=O)C2)cc1
InChIKey: UJLIYESUVFAKMY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.3, ALogP 4.35, HBA 6, HBD 1, PSA 85.06, QED 0.5
Compound (SMILES): CCCC(NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: JCUILYCDWOWBAO-LLAPMXRRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 598.72, ALogP 3.74, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC[C@H](C)c1ccccc1
InChIKey: ZKZYLRYSBJMZPU-WHHDSKRTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 580.77, ALogP 4.47, HBA 5, HBD 4, PSA 125.63, QED 0.26
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIKey: YKCJYHXFJOLBPR-OXCFDMGDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 566.74, ALogP 4.43, HBA 5, HBD 4, PSA 125.63, QED 0.29
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)OCc1ccccn1
InChIKey: VJQAUXZKAOWRNN-LSOHEVAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 668.75, ALogP 4.02, HBA 9, HBD 5, PSA 168.34, QED 0.13
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)CC#N)c3ccccc32)cc1
InChIKey: SYPKWLLYQDUAKJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 452.56, ALogP 5.18, HBA 4, HBD 1, PSA 76.44, QED 0.54
Compound (SMILES): CCCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: UHCDDZDBVINKTK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.6, ALogP 6.07, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CCCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: IAAWMHDTMSAXJH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.58, ALogP 5.73, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1
InChIKey: XUXCUUNKVTWVAK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 350.42, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): CN(CCc1ccc([N+](=O)[O-])cc1)CCN1CCCC1
InChIKey: VQCQQAKLVVWSCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 277.37, ALogP 2.16, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): CN(CCc1cccc([N+](=O)[O-])c1)CCN1CCCC1
InChIKey: VNIVLQDBXNSYAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 277.37, ALogP 2.16, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O
InChIKey: NIIWNDJKPJQHNE-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 40990 nM (pChEMBL 4.389999866485596)
Descriptors: MW 465.57, ALogP 7.19, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): COC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: YNJLEXNLBZQNTP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.4, ALogP 4.83, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): c1ccc(-c2nc(Nn3cccc3)c3ccccc3n2)cc1
InChIKey: VMQRHBIXLCYAHL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 286.34, ALogP 3.97, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(C4CCCCC4)nn4c3N(CCCC4)C(=O)C2)cc1
InChIKey: PZANFRUOHLYJQN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 493.62, ALogP 5.62, HBA 7, HBD 0, PSA 81.2, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HINDTDSSQJLTID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 364.45, ALogP 3.38, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccno1)OCc1ccccn1
InChIKey: JFCQCUMIFWYQLQ-NIRAYWGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 649.7, ALogP 3.92, HBA 9, HBD 5, PSA 175.91, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: DDVJBUDKFFSDRR-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.62, ALogP 2.92, HBA 5, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: OVHJOKHMABYQRA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.28, ALogP 4.17, HBA 3, HBD 2, PSA 64.5, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: KNPFMCSKXDNPIO-OWJIYDKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.57, ALogP 3.13, HBA 4, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CCCCCCP(=O)(O)OCCN1C(=O)c2ccccc2C1=O
InChIKey: JZPUNDIMGGPQBK-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 339.33, ALogP 3.06, HBA 4, HBD 1, PSA 83.91, QED 0.42
Compound (SMILES): CC1=C2CCc3cc(-c4cccs4)ccc3N2CCC1=O
InChIKey: ZDMCSAKPDNTWAW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.41, ALogP 4.41, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC1=C2CCc3cc(-c4ccco4)ccc3N2CCC1=O
InChIKey: HCUDSRVNBFSULK-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 279.34, ALogP 3.95, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): CCCCCCCCCP(=O)(OCC)OCCN1C(=O)c2ccccc2C1=O
InChIKey: HDPSGQGNMQXEQG-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 25670 nM (pChEMBL 4.590000152587891)
Descriptors: MW 409.46, ALogP 5.28, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): CCCCCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O
InChIKey: YKHVVESVXSDNIU-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 367.38, ALogP 4.46, HBA 5, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): CCCCP(=O)(OCC)OCCN1C(=O)c2ccccc2C1=O
InChIKey: KBYFBJGWMSREFL-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 50740 nM (pChEMBL 4.289999961853027)
Descriptors: MW 339.33, ALogP 3.33, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): CN(CCc1ccccc1[N+](=O)[O-])CCN1CCCC1
InChIKey: QQJITXSNTXFJSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 277.37, ALogP 2.16, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): COc1ccc(CCN(C)CCN2CCCC2)cc1
InChIKey: BLHGDZZNMYJMFC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 262.4, ALogP 2.27, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)no1
InChIKey: PFZCLFYAOOWJHH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 302.34, ALogP 4.34, HBA 5, HBD 1, PSA 63.84, QED 0.61
Compound (SMILES): CN(CCN1CCCC1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: HDONRULVHLWTNY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 291.35, ALogP 1.69, HBA 4, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: BTHHYGOCYRAYLZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 294.35, ALogP 3.24, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)Cn1ccc(=O)cc1
InChIKey: RWNFORGFQCZXSD-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 655.86, ALogP 2.68, HBA 9, HBD 4, PSA 155.99, QED 0.24
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1
InChIKey: KLENYDNRGAWIAG-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 655.86, ALogP 3.3, HBA 9, HBD 4, PSA 156.11, QED 0.23
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CC(C(=O)N1CCOCC1)C3
InChIKey: FWYVRZOREBYLCY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.98, ALogP 3.22, HBA 7, HBD 0, PSA 72.61, QED 0.58
Compound (SMILES): c1ccc2c(c1)CCCCNC2
InChIKey: QLEFVMRRZCGFFA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 161.25, ALogP 2.11, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)nn4c3N(CC4)C(=O)C2)cc1
InChIKey: MMQVOMOXNMJGMC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.51, ALogP 4.46, HBA 7, HBD 0, PSA 81.2, QED 0.4
Compound (SMILES): COCCN(C)CCOc1ccc2[nH]c(-c3cc4ccccc4nc3O)cc2c1
InChIKey: IVKQYQMLUAZKPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.47, ALogP 4.05, HBA 5, HBD 2, PSA 70.61, QED 0.47
Compound (SMILES): CCc1ncc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc(OC)c(OC)c3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)s1
InChIKey: OTDBMSDSGGUFDP-GSFCIGPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 767.01, ALogP 4.16, HBA 11, HBD 4, PSA 154.59, QED 0.16
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C(F)(F)F)c(Br)c2)c1C#N
InChIKey: NRBAGJHDJRLAQZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.12, ALogP 4.11, HBA 3, HBD 2, PSA 64.5, QED 0.86
Compound (SMILES): Cc1n[nH]c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N
InChIKey: JYZNGTJKXSBKKJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.22, ALogP 4.37, HBA 3, HBD 2, PSA 64.5, QED 0.8
Compound (SMILES): Cc1n[nH]c(Nc2c(F)cc(F)cc2F)c1C#N
InChIKey: VBDNUPQLHAWPBG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.2, ALogP 2.75, HBA 3, HBD 2, PSA 64.5, QED 0.86
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Br)c1)C(=O)O
InChIKey: DRSZIJXRLIGWES-ZSOIEALJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.27, ALogP 4.58, HBA 3, HBD 3, PSA 100.62, QED 0.42
Compound (SMILES): C=Cc1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: JQCKDNRTXXZOAA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 239.32, ALogP 3.33, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1cccnc1
InChIKey: BAPMCCLJYXUNAN-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 359.47, ALogP 2.13, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1
InChIKey: BSZHHQAWHNWNHZ-DEOSSOPVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 448.61, ALogP 4.71, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CCCCC(CC)COc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: HBHZUROEKSPXNL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.57, ALogP 4.95, HBA 5, HBD 2, PSA 87.05, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)CCC1=CC(=O)CCN12
InChIKey: JZEHDLKGTVQWAJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 213.28, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O
InChIKey: JMQOJQMTPIKLQW-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.3, ALogP 3.29, HBA 5, HBD 0, PSA 72.91, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: WYWLAPJAYRXGOC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 356.43, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: NBJQHPFIQOMXMR-GDNBJRDFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.38, ALogP 4.7, HBA 3, HBD 3, PSA 100.62, QED 0.44
Compound (SMILES): c1ccc(C(CCNC2=NCCN2)c2ccccc2)cc1
InChIKey: XTUWGWFFVIACKD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.39, ALogP 2.76, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc3[nH]c(-c4cc5ccccc5nc4O)cc3c2)CC1
InChIKey: PNAKABLUPFQYPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.51, ALogP 3.63, HBA 5, HBD 2, PSA 81.69, QED 0.51
Compound (SMILES): c1ccc([C@@H]2CCC[C@@H]2N/C2=N/CCCCCCCCCCC2)cc1
InChIKey: RTRIXVOSRYRSBP-VXKWHMMOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.56, ALogP 6.23, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: IMMKLMCETILXOA-NQCNTLBGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.55, ALogP 2.74, HBA 4, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): CC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cncs3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIKey: SJOJFTCKJRUNRE-MBEDZMRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 728, ALogP 4.16, HBA 11, HBD 4, PSA 149.02, QED 0.18
Compound (SMILES): C1=C(c2ccccc2)CC(CN2CC=C(c3cccs3)CC2)CC1
InChIKey: RDVUGHRYXIWMDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.52, ALogP 5.72, HBA 2, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C1=C(c2ccccc2)CCN(CC2CCCC=C2c2ccccc2)C1
InChIKey: VCJROJRYERJGMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 3936 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Nc1ccc(/C=C(/CP(=O)(O)C(N)CC2CCCCC2)C(=O)O)cc1
InChIKey: HLFIMQPMHNUTJR-GDNBJRDFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.4, ALogP 3.26, HBA 4, HBD 4, PSA 126.64, QED 0.33
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1cccc(I)c1)C(=O)O
InChIKey: UTOXOZGVFPIENW-OQLLNIDSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.28, ALogP 4.28, HBA 3, HBD 3, PSA 100.62, QED 0.31
Compound (SMILES): c1ccc(C(CCNC2=NCc3ccccc3CN2)c2ccccc2)cc1
InChIKey: CKTRIARPBUMFAC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.49, ALogP 4.46, HBA 3, HBD 2, PSA 36.42, QED 0.71
Compound (SMILES): c1ccc(C(CNC2=NCc3ccccc3CN2)c2ccccc2)cc1
InChIKey: WAWFCLLRFNYBQY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.46, ALogP 4.07, HBA 3, HBD 2, PSA 36.42, QED 0.75
Compound (SMILES): CCCCCCCCCCCCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: QPCNVTNXJFMGQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 440.68, ALogP 6.66, HBA 5, HBD 2, PSA 87.05, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O
InChIKey: OOIGXWNGPHUGLB-GIFPIDKJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 610.75, ALogP 3.75, HBA 7, HBD 4, PSA 146.3, QED 0.27