lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)N1C/C=C/CCCC(=O)O
InChIKey: YVTIVJFGJQZENO-UXDBMQRGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity was determined against prostanoid EP1 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 353.46, ALogP 2.26, HBA 4, HBD 3, PSA 98.07, QED 0.37
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CC1CCC1
InChIKey: JLCNNKGBPPDMJV-DMFQBTPQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 337.46, ALogP 3.12, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: QVNUOLHHXUUNEH-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 426.33, ALogP 3.89, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2Br)n1
InChIKey: SGOAGEQZKZTRSW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 561.46, ALogP 5.66, HBA 5, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: YWAPUIQWVUXRRW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.22, ALogP 2.48, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: CIYKPMVNMHSZOP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 510.64, ALogP 5.67, HBA 7, HBD 2, PSA 95.87, QED 0.27
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2cccc(Cl)c2)c1
InChIKey: HWJIRHWLJWIICT-JUBFZCQHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccccc2Cl)c1
InChIKey: OEHMXTMWNITFGU-JGFNQCIISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MDWFJTBWOFNAQX-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.44, ALogP 2.75, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MOTJYLIHRABCOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 424.47, ALogP 3.03, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: NQPIHEUUYRAYII-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.42, ALogP 2.29, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: HPELHESPFSJISY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 543.61, ALogP 4.29, HBA 6, HBD 5, PSA 177.46, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1
InChIKey: RMHLLKHHCZVEFB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 677.84, ALogP 9.63, HBA 7, HBD 0, PSA 88.77, QED 0.04
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIKey: UAXZAILNQYAHRF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 465.55, ALogP 5.55, HBA 6, HBD 2, PSA 111.32, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)c(C)o1
InChIKey: JBZRCXOPZBINGM-CHQNGUEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 704.85, ALogP 3.47, HBA 7, HBD 6, PSA 206.83, QED 0.07
Compound (SMILES): Cc1oc([C@H](Cc2ccc(F)cc2)NC(=O)C(N)CN)nc1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1ccccc1
InChIKey: AYKLXLKHNRTGOK-BQFSGGQZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 748.9, ALogP 1.73, HBA 9, HBD 8, PSA 258.87, QED 0.05
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)c(C)o1
InChIKey: VXWCVJXSTAZOAV-CHQNGUEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 733.89, ALogP 2.67, HBA 8, HBD 7, PSA 218.86, QED 0.05
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: UJVIDDIDLMDARE-JTQLQIEISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.25, ALogP 2.87, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: PLCPLXITTDSMSK-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.41, ALogP 2.65, HBA 5, HBD 2, PSA 126.61, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3cc(I)ccc3C2(O)c2ccccc2)CC1
InChIKey: VGIIBQADLRLVDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 569.44, ALogP 3.77, HBA 5, HBD 1, PSA 56.25, QED 0.46
Compound (SMILES): N[C@@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CCCCCNC(=O)Nc1c(OC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: GVEWHSDOLOELAE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 450.58, ALogP 5.65, HBA 5, HBD 2, PSA 77.41, QED 0.35
Compound (SMILES): COc1ccc2c(c1[N+](=O)[O-])CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QDFCXLJPTBSDPF-BFDPJXHCSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Bos taurus
UniProt: P19217
Assay: Inhibition of bovine estrogen sulfotransferase by the compound
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 329.4, ALogP 4.03, HBA 4, HBD 0, PSA 69.44, QED 0.61
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: UKLIIGXGTPSYBF-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 373.43, ALogP 2.03, HBA 5, HBD 3, PSA 119.29, QED 0.53
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO
InChIKey: VHCRBJFCQRNNFG-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 427.32, ALogP 2.92, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2C(F)(F)F)CCCC1
InChIKey: UOFGIKAFHLBHJU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.56, ALogP 7.59, HBA 1, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(OCc3ccccc3)c2)CCCC1
InChIKey: KETRASYQQVHMLH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.68, ALogP 8.15, HBA 2, HBD 2, PSA 50.36, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity against Adipocyte lipid binding protein
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.48, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: RGWARUXYVDMFDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 560.66, ALogP 4.3, HBA 7, HBD 2, PSA 141.22, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(N)=O)n1
InChIKey: ZTVQIQDECDMCAI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.59, ALogP 4, HBA 6, HBD 3, PSA 150.17, QED 0.31
Compound (SMILES): COC(=O)c1cc2ccccc2cc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: COBIVKOGOVIEAB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 540.6, ALogP 4.69, HBA 7, HBD 2, PSA 133.38, QED 0.3
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: QOYHHIBFXOOADH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 475.58, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CCC2c2ccc(Br)cc2)CC1
InChIKey: MNZGBWMSKKNBIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.4, ALogP 3.94, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CCCCCNC(=O)Nc1c(Cl)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: BQLVPLYOZSZSIY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455, ALogP 6.29, HBA 4, HBD 2, PSA 68.18, QED 0.33
Compound (SMILES): CCCCCNC(=O)Nc1c(CN(C)C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: MGXCHLQMMDQEON-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 477.65, ALogP 5.7, HBA 5, HBD 2, PSA 71.42, QED 0.31
Compound (SMILES): CCCCCNC(=O)Nc1c(N)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: KXFUTSZGKAAWIK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 435.57, ALogP 5.22, HBA 5, HBD 3, PSA 94.2, QED 0.28
Compound (SMILES): CNCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro competitive binding versus [N-methyl-3H]WIN-35428 in murine kidney cells transfected with cDNA for human dopamine transporter (DAT)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1S(=O)(=O)CCCn1cnc(-c2ccccc2)c1C
InChIKey: USOAJLYZUGQNCJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.65, ALogP 5.34, HBA 5, HBD 2, PSA 93.09, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIKey: PIMZUZSSNYHVCU-YKWPQBAZSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22771
Assay: Inhibition of rat alpha2 homomeric glycine receptor expressed in CHO cells assessed as inhibition of 300 uM glycine-elicited current by outside patch clamp technique
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.29, ALogP -0.06, HBA 6, HBD 1, PSA 85.36, QED 0.41
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1[S+]([O-])CCCn1cnc(-c2ccccc2)c1C
InChIKey: IUGWMOAJIKJTCX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.65, ALogP 5.68, HBA 4, HBD 2, PSA 82.01, QED 0.28
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: VQJHOPSWBGJHQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity of compound against rat liver Dihydrofolate reductase
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 269.13, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CCOCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: DSXMXEUNKNMUCL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against Acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate (>, denotes no effect at the concentration indicated)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.56, ALogP 4.79, HBA 5, HBD 2, PSA 77.41, QED 0.42
Compound (SMILES): COc1ccc(CCCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: BYCZLBOLNTZMNV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 374.44, ALogP 4.42, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OCc3ccccc3)cc2)CCCC1
InChIKey: TWZGXCLQIYMEEK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.68, ALogP 8.15, HBA 2, HBD 2, PSA 50.36, QED 0.32
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PDOCBLJTWVGXDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 1.14, HBA 6, HBD 0, PSA 90.24, QED 0.44
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OPLQGRBMQCEZCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.41, ALogP 2.25, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2Cl)c1NC(=O)NCC(C)(C)C
InChIKey: LMVJPINFMJHLDK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 455, ALogP 6.15, HBA 4, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): CCc1c(-c2ccccc2)ncn1CCCOc1cccc(C)c1NC(=O)NCC(C)(C)C
InChIKey: LLSUZIXNIHAHDI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.61, ALogP 6.06, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NCC(C)(C)C
InChIKey: HKJABPRCUTTYMD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.56, ALogP 5.5, HBA 4, HBD 2, PSA 68.18, QED 0.47
Compound (SMILES): CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccncc2)n1
InChIKey: VXESXFNPRURVHH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 201.23, ALogP 1.58, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1SCCCn1cnc(-c2ccccc2)c1C
InChIKey: HDYJCJGMRCNDCV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.65, ALogP 6.66, HBA 4, HBD 2, PSA 58.95, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: HPZGANFHMGQHPX-FPBDZKRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 913.07, ALogP 3.41, HBA 10, HBD 8, PSA 283.69, QED 0.06
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(CCCCc3ccccc3)c(O)c21
InChIKey: PQRZMFMPRIIXFH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 4.8, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: HXNNABWLGZRTMD-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 401.41, ALogP 3.76, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3C2(O)c2ccccc2)CC1
InChIKey: WTGGHNJPPRILSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 488.54, ALogP 3.07, HBA 7, HBD 1, PSA 99.39, QED 0.4
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: QBEPFOSJXFSZBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 1.37, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C2c2ccccn2)CC1
InChIKey: ANWIIPBIJAWMDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.54, ALogP 3.46, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(N)=O)cs1
InChIKey: HIRCQENIESEJLL-ORYMTKCHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 799.03, ALogP 2.45, HBA 9, HBD 8, PSA 248.81, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)P(=O)(O)O
InChIKey: GVAHUOPZUZXLJB-YAZNYETNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 682.72, ALogP 2.63, HBA 7, HBD 6, PSA 203.05, QED 0.13
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)[PH](=O)O
InChIKey: RGBKGYRQVGEQJB-YAZNYETNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.72, ALogP 2.92, HBA 7, HBD 5, PSA 182.82, QED 0.15
Compound (SMILES): COC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: VLEISJUHFSVYHB-LBRCTEOZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 854.98, ALogP 4.46, HBA 10, HBD 7, PSA 238.14, QED 0.05
Compound (SMILES): O=C(CCc1ccccc1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GZQRNXJPJXICJZ-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 559.48, ALogP 4.38, HBA 4, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: NZVNFHULUBKMQI-VWLOTQADSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 573.51, ALogP 4.77, HBA 4, HBD 3, PSA 112.57, QED 0.26
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: AEPORYAGYVFRTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 356.47, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cccs3)n2)CC1
InChIKey: ADGCARVTPQCUGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 478.42, ALogP 5.85, HBA 4, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): N=C(N)c1cccc(OCCN(Cc2ccoc2)C(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: JHBIYDPEQQAZTM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 518.6, ALogP 3.6, HBA 6, HBD 3, PSA 152.71, QED 0.22
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3ccc(Cl)cc3)c(O)c21
InChIKey: WBVUMKYZQRLBEQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.8, ALogP 4.48, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3cccc(Oc4ccccc4)c3)c(O)c21
InChIKey: YLXDTHXSTVGDOH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.45, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3ccc(C(F)(F)F)cc3)c(O)c21
InChIKey: MDWDRBVCMWUESE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.35, ALogP 4.84, HBA 3, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): Cc1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: CSOOAFUQMXDQNY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.38, ALogP 4.13, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cccs3)n2)CC1
InChIKey: CKSMNIPCJNWJND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 460.43, ALogP 5.76, HBA 4, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(CCCc3ccccc3)c(O)c21
InChIKey: TZZLCXYDBCWVGJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.41, ALogP 4.41, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccccc2)c1
InChIKey: PEKKXPQQEMTGJG-GNYUZVITSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 421.54, ALogP 4.97, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): COC(=O)CP(=O)(O)C(CC(C)C)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NCC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: KCBJGFLFMVGZTI-XXLKLDLISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 883.98, ALogP 2.74, HBA 12, HBD 8, PSA 267.24, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCOc1c(Cl)c(Cl)c(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(Cl)c1Cl
InChIKey: CQUILBYCPMUHHS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 711.52, ALogP 11.01, HBA 6, HBD 0, PSA 71.7, QED 0.05
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1ccc(C(F)(F)F)o1
InChIKey: OPSCHTQVFRPQFQ-PYYZMMIDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 403.4, ALogP 3.91, HBA 4, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(=O)c1cccc(C(F)(F)F)c1
InChIKey: RFKBUOOIXPMTCS-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 4.69, HBA 3, HBD 1, PSA 74.68, QED 0.42
Compound (SMILES): O=C(O)C(CCS(=O)(=O)Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: WLJUNQUGIMIQDZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 552.47, ALogP 3.85, HBA 5, HBD 2, PSA 117.61, QED 0.39
Compound (SMILES): O=C(O)C(CCSCc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: JUPHQCOZPHPYPF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 520.47, ALogP 5.17, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: TZKQXJLKEYYSPA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.37, ALogP 3.52, HBA 4, HBD 3, PSA 94.83, QED 0.52
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cnco3)n2)CC1
InChIKey: NXAGLLLVGMCGGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 445.35, ALogP 4.69, HBA 5, HBD 1, PSA 71.26, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cc[nH]n3)n2)CC1
InChIKey: UTIFBMOIOKNYIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.36, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cc[nH]n3)n2)CC1
InChIKey: FOYMTZMTURRROB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 444.37, ALogP 4.42, HBA 4, HBD 2, PSA 73.91, QED 0.59
Compound (SMILES): CN(C)c1ccc(Oc2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: ZEEQXRHRYPVRTN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.62, ALogP 4.4, HBA 6, HBD 4, PSA 151.6, QED 0.2
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(N)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: SYOTWQBTJARFEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.57, ALogP 3.91, HBA 6, HBD 5, PSA 174.38, QED 0.15
Compound (SMILES): N=C(N)c1cccc(Oc2cc(Br)ccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: ZRAMHUXONFFVBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 565.45, ALogP 5.09, HBA 5, HBD 4, PSA 148.36, QED 0.18
Compound (SMILES): N=C(N)c1cccc(Oc2cc(Cl)ccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: BQOOHAKSJSMCTB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 521, ALogP 4.98, HBA 5, HBD 4, PSA 148.36, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(Oc2cccc(C(=N)N)c2)c1
InChIKey: FFPMGCHNVGJYBJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 500.58, ALogP 4.64, HBA 5, HBD 4, PSA 148.36, QED 0.22
Compound (SMILES): Fc1c(F)c(F)c(CN2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)c(F)c1F
InChIKey: PFYDMBMBWZWHAV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.3, ALogP 5.37, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Fc1cccc(CN2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)c1
InChIKey: QVXFIDBILOICRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 389.34, ALogP 4.81, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
InChIKey: BQJKEPPHUHHTIH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.55, ALogP 8.6, HBA 1, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1ccccc1-c1ccccc1
InChIKey: KZBYVTAYEZNKES-XUDJOBQJSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 421.54, ALogP 4.97, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YPFMIDPFYUISLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 360.43, ALogP 1.76, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC
InChIKey: RBBURYPBTBHNBB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 654.85, ALogP 7.95, HBA 8, HBD 1, PSA 110.03, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HFNHAPQMXICKCF-FDMLFMOBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1388.59
Compound (SMILES): CCCCCCCCCCOCCOCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC
InChIKey: CCQNGJXDNJXCIZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 587.72, ALogP 5.15, HBA 9, HBD 0, PSA 99.39, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1ccc(C[n+]2csc(C)c2)cc1)OC
InChIKey: CIBITEMPFQUJGW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 597.8, ALogP 7.77, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccc(OC)cc1OC
InChIKey: YDYBAJDJJZQMSV-QXMHVHEDSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 446.68, ALogP 7.86, HBA 3, HBD 2, PSA 59.59, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cc(C)cc1C
InChIKey: OSKWLEJNCXBCNM-SEYXRHQNSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.71, ALogP 8.77, HBA 1, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: SMKKBSPTLBYABI-KTKRTIGZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.72, ALogP 9.64, HBA 2, HBD 2, PSA 50.36, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1C(C)=O
InChIKey: AFZSPJCVVPLWIP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 601.75, ALogP 8.29, HBA 7, HBD 0, PSA 88.77, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOc1cc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(Cl)cc1Cl
InChIKey: CFXSUEUNGSFJPC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 642.63, ALogP 9.71, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1cc(Cl)c(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1Cl
InChIKey: DVBVFTHSGNRRGL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 642.63, ALogP 9.71, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: YGIHMRSIPWHSFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested for the binding affinity to human corticotropin releasing factor 1 (hCRF1) receptors.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.51, ALogP 4.66, HBA 6, HBD 0, PSA 51.89, QED 0.57
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: DVFPSRARRBNMBH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.35, ALogP 5.95, HBA 4, HBD 0, PSA 33.43, QED 0.52
Compound (SMILES): CCN(c1nc(C)nc(N2CCOCC2)n1)c1c(Br)cc(OC)cc1OC.CS(=O)(=O)O
InChIKey: MNVSRSDTBMVGER-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of binding of the radioligand, [125 I-Tyr0]-CRF to rat cerebral cortex membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.33, ALogP 2.95, HBA 8, HBD 0, PSA 72.84, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2ncccc2F)CC1
InChIKey: SYLXGUFLHGNJCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.29, ALogP 4.17, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HKGPUBHAVBDTQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 410.44, ALogP 2.64, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): N=C(N)c1cccc(Oc2cc(N)ccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: WIUGTWURTXLLHD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.57, ALogP 3.91, HBA 6, HBD 5, PSA 174.38, QED 0.15
Compound (SMILES): N=C(N)c1cccc(Oc2cc([N+](=O)[O-])ccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: SSJXGCLPHVLZOM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 531.55, ALogP 4.24, HBA 7, HBD 4, PSA 191.5, QED 0.11
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(Br)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: QJPXTGLCOWMDIX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 565.45, ALogP 5.09, HBA 5, HBD 4, PSA 148.36, QED 0.18
Compound (SMILES): CCN1c2ccncc2N(C)C(=O)c2cccnc21
InChIKey: MWNWQJZJOYJCBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase (RT) was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 254.29, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.78