lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZOKROEKJXUVOJW-UNMCSNQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.67, ALogP 0.63, HBA 6, HBD 6, PSA 177.71, QED 0.12
Compound (SMILES): N=C(N)NCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: BWHDAWLDBMTRHJ-FPOVZHCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.64, ALogP 0.24, HBA 6, HBD 6, PSA 177.71, QED 0.13
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccco3)n2C)n(C)c1=O
InChIKey: YMZBYRNNYCDMQO-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.31, ALogP 0.83, HBA 7, HBD 0, PSA 74.96, QED 0.67
Compound (SMILES): CSc1nc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: MWJQAWUJZOLDCC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 540.73, ALogP 7.92, HBA 6, HBD 1, PSA 67.35, QED 0.18
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1
InChIKey: RCQQOUGGIYVAKT-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 521.38, ALogP 3.43, HBA 8, HBD 3, PSA 126.72, QED 0.23
Compound (SMILES): O=C(CSc1ncccn1)NC1CCN(Cc2ccccc2)CC1
InChIKey: KJKXGLGTZOWAGW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 149.84 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.47, ALogP 2.35, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C(CC1=CC(=O)OC2C=C(O)C=CC12)NC1CCN(Cc2ccccc2)CC1
InChIKey: CWMJQAWGJPECRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 2.64, HBA 5, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): COC(=O)CC1C(Cc2ccccc2)CC2CCC1N2C
InChIKey: ANHMPRQCQIOCSZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 287.4, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCCCCCCCc1sc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)nc1C
InChIKey: XUVOPVWSIKAVME-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.73, ALogP 9.03, HBA 3, HBD 2, PSA 54.02, QED 0.29
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: CZQKXAJZKVTBEV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 386.54, ALogP 3.73, HBA 4, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): CSc1cc(C)nc(S(C)(=O)=O)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: ODCNUOQDHZTDEC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 571.74, ALogP 7.2, HBA 6, HBD 1, PSA 88.6, QED 0.23
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1cccc(Oc2ccc(Br)cc2)c1)C1CCCCCC1
InChIKey: INIDDAFYUAWCQS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 600.65, ALogP 9.15, HBA 5, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: WNRYXANMWGNNGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 87.05 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.42, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cc(S(C)(=O)=O)c(NC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C2CCCCCC2)c(S(C)(=O)=O)n1
InChIKey: UFRBZRWETFGORO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 603.74, ALogP 5.89, HBA 7, HBD 1, PSA 122.74, QED 0.32
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)NCCCN1CCOCC1
InChIKey: KNXXEFGLJICDBL-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 513.96, ALogP 2.89, HBA 8, HBD 3, PSA 121.37, QED 0.29
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(CCCCN)n1
InChIKey: MEKRDHSNRSMMJK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.53, ALogP 2.5, HBA 6, HBD 3, PSA 133.1, QED 0.48
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)cc1
InChIKey: MCLAAHIZCMCKDS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 635.17, ALogP 5.19, HBA 8, HBD 2, PSA 149.4, QED 0.26
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@H](C)CC2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-JWFMREHNSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.65, ALogP 0.7, HBA 6, HBD 5, PSA 180.21, QED 0.18
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1
InChIKey: RTIPPPQSZNJPDC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.55, ALogP 4.3, HBA 6, HBD 2, PSA 119.97, QED 0.39
Compound (SMILES): CCCCCCCCCCCCn1cnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIKey: PGOQMVRMMUVLON-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.7, ALogP 8.69, HBA 3, HBD 2, PSA 58.95, QED 0.26
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCCC2
InChIKey: KDDUICUDCSCLSK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.98, ALogP 6.01, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: LSUCVQHOHPYEHY-LAJGZZDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 603.72, ALogP 2.1, HBA 8, HBD 4, PSA 163.95, QED 0.23
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cccc(F)c3)cc21
InChIKey: RRSKDZKYPQSTFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 271.29, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3coc(C#N)c3)cc21
InChIKey: IJSGDARRCNDONL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 268.27, ALogP 3.62, HBA 4, HBD 1, PSA 75.26, QED 0.86
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1Cl
InChIKey: LMKUPFOQNQUVLK-VQHVLOKHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (5-8)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.94, ALogP 5.86, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(C(F)(F)F)c1Cl
InChIKey: PEMCDDOYUUHYRN-VQHVLOKHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (6-10)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.9, ALogP 5.39, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): O=C(CCl)Nc1ccccc1Oc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: NBROMBBAOJLKSU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.3, ALogP 5.94, HBA 5, HBD 3, PSA 91.68, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: MXXOCGUQXYMKTA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 141.36 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.42, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1cccc(N=C=S)c1
InChIKey: SJTVSBDJJVUPBH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.78, ALogP 4.7, HBA 5, HBD 2, PSA 65.71, QED 0.53
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccc(Br)cc2)cc1
InChIKey: SJOOXFOOTSXQGS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 594.6, ALogP 8.62, HBA 5, HBD 1, PSA 54.46, QED 0.2
Compound (SMILES): C[C@H]1CCN(C(=O)CNS(=O)(=O)c2ccc3ccccc3c2)[C@H](C(=O)NCCCCN=C(N)N)C1
InChIKey: BMKWMFKZPTXTOT-UWJYYQICSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rt after 3 min incubation with compound
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 502.64, ALogP 0.92, HBA 5, HBD 4, PSA 159.98, QED 0.21
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: NXHJGHKRQJSQMH-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 512.41, ALogP 3.12, HBA 7, HBD 2, PSA 103.35, QED 0.34
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: RFZBBYNGAGHBMH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 61.77 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.49, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2N)n1
InChIKey: YWMITEJDOSKUIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.52, ALogP 3.33, HBA 6, HBD 3, PSA 133.1, QED 0.4
Compound (SMILES): COc1cc(CN2CCN(C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)C(Cc3ccccc3)C2)cc(OC)c1OC
InChIKey: ONJMXWFIKVVLCT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 702.74, ALogP 8.44, HBA 6, HBD 0, PSA 43.4, QED 0.13
Compound (SMILES): N=C(N)N1CCCC(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: JWNJPEKBZMEXIU-BXBRYHBFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.65, ALogP 0.19, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)NC1CCN(Cc3ccccc3)CC1)CC2=O
InChIKey: CRPVURVPSHYFBM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 298.56 nM (pChEMBL 6.53000020980835)
Descriptors: MW 392.5, ALogP 3.54, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(CC(=O)NC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: JJPCYSLLOMRTSB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 125.41 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.49, ALogP 3.5, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): C[C@@]1(O)CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIKey: ZHHBFCYFYVLXKD-UGNFMNBCSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.5, ALogP 4.29, HBA 5, HBD 2, PSA 75.21, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: IVHBOUQRQOAGSH-XNVUGOGWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 687.79, ALogP 1.97, HBA 8, HBD 5, PSA 189.39, QED 0.27
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: OTDVEVBRJYVJHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 284.34, ALogP 4.08, HBA 4, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): Cc1cccc2nc(N3CCNCC3)c3cccn3c12
InChIKey: JLZQRIMIKJGBDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 266.35, ALogP 2.21, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2cc3c(cc2C1)OCC3
InChIKey: IJICKINLCUKIHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D2 expressed in CHO cell membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.42, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC1(C)OC(=O)Nc2c(F)cc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: PKVIKTBQZZTING-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 314.29, ALogP 4.3, HBA 3, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): O=S(=O)(F)CCNc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: PWSNMZQMCLBAOZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.83, ALogP 3.68, HBA 6, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): N#[N+]c1ccc2c(O)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1
InChIKey: XCWMPGVZCYODDR-UHFFFAOYSA-O
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.36, ALogP 5.59, HBA 5, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): N=C(N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: NTVCMEJZWNSEFW-ICSRJNTNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.61, ALogP -0.15, HBA 6, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: UQFICAINGRVRPU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.42, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc(I)cc2)CC1
InChIKey: MHNMKBREJPOYKA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 434.32, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: HSNJPOOHNGHKMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 51.94 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.36, ALogP 4.25, HBA 2, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: BPVOOHMHFLNLKX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.46, ALogP 3.49, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: MUMUQBOAUJDNTL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 19.07 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 1, PSA 75.48, QED 0.64
Compound (SMILES): CCN(CC)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: TYPAATJNKNDNOD-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 526.44, ALogP 3.87, HBA 7, HBD 3, PSA 112.14, QED 0.26
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)Cc1c(C)cccc1C
InChIKey: KCADDCQXCNUJJA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase from rabbit intestinal microsomes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.75, ALogP 8.62, HBA 5, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: XCXAXJCKONNWJE-HXEFTPTGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1248.66
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc1OC
InChIKey: LRCPICYCXBJPAH-PKNBQFBNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (10400-11300)
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 426.54, ALogP 3.56, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): O=S(=O)(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: XMBAKOAIBDXONF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.26, ALogP 2.3, HBA 7, HBD 2, PSA 105.07, QED 0.67
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: XDSBIBMMFWAPMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 405.28, ALogP 4.02, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(SCC3C[C@](C)(O)CC(=O)O3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: FHPJAMPPGLDSTR-WIIYFNMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.55, ALogP 4.31, HBA 7, HBD 2, PSA 93.67, QED 0.41
Compound (SMILES): Cc1cccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c12
InChIKey: MVPNSMFTWVNMPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 356.47, ALogP 4.12, HBA 4, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: YIVPRLNRQWVADB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 344.4, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1F)NC1CCN(Cc2cccc(I)c2)CC1
InChIKey: FXMHYTCOEKMYRZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 15.41 nM (pChEMBL 7.809999942779541)
Descriptors: MW 452.31, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1F)NC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: AYKWWYZVLPZSCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 344.4, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): C#CCn1c(=O)c2c(nc(C3CCCCC3)n2C)n(C)c1=O
InChIKey: VWMDMXCUVUNADG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.36, ALogP 1.11, HBA 6, HBD 0, PSA 61.82, QED 0.78
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C(=N)N)C1
InChIKey: NWNWLQLYJUEFHL-YYWHXJBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 514.65, ALogP 1.22, HBA 5, HBD 4, PSA 148.69, QED 0.32
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCN1CCOCC1
InChIKey: JPHMUYSWHKPNKF-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 540.42, ALogP 2.86, HBA 8, HBD 3, PSA 121.37, QED 0.28
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: IDQAZRHOHYFAOQ-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.39, ALogP 3.09, HBA 7, HBD 3, PSA 112.14, QED 0.31
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(Br)cc2)cc1)C1CCCCCC1
InChIKey: BTYYXVNJICACDP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 600.65, ALogP 9.15, HBA 5, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2I)CC1
InChIKey: PXDZOPOIDRWDLS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 346.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.32, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): N=C(N)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: UFMUGMUVNLIGTI-GMAHTHKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.62, ALogP 1.18, HBA 6, HBD 5, PSA 165.68, QED 0.21
Compound (SMILES): N=C(N)N1CCC(CC(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: LFQKKDQARMOYOT-GMAHTHKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.68, ALogP 0.58, HBA 6, HBD 5, PSA 168.92, QED 0.23
Compound (SMILES): N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: LPYBKEFBMJIVEB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)Cc2ccccc21
InChIKey: MUEAMCRYLFHEKE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.36, ALogP 2.39, HBA 4, HBD 2, PSA 108.34, QED 0.55
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1
InChIKey: GSYXUBWRYIWXJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 408.55, ALogP 3.52, HBA 5, HBD 1, PSA 59.91, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)Sc1c(ccc3ccccc13)N2CCCN(C)C
InChIKey: ZWVAIFKVPKWGLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.52, ALogP 5.7, HBA 3, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCCN(CCC)CCC(O)c1cc2c(c3ccccc13)CCCC2
InChIKey: XASXMEKXZPGFQK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.52, ALogP 5.26, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CCCCCCCCCCCCc1coc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: QJIGNWBXZVWVLT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.69, ALogP 9.03, HBA 3, HBD 2, PSA 67.16, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)no1
InChIKey: RVCXSEPZHZNOAW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.71, ALogP 9.42, HBA 3, HBD 2, PSA 67.16, QED 0.24
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1
InChIKey: GYELUVCNTNLZSS-XVNBXDOJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(6-9)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.41, ALogP 4.62, HBA 5, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CN(C)CCn1ccc2ccc(-c3ccsc3)cc21
InChIKey: CLSIBRBBGYDTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 270.4, ALogP 3.93, HBA 3, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN(C)CCn1ccc2ccc(-c3ccc4ccccc4c3)cc21
InChIKey: NGGLCOOMLYDRSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 314.43, ALogP 5.02, HBA 2, HBD 0, PSA 8.17, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(CCN3CCOCC3)CC2)cc(C(F)(F)F)c1
InChIKey: OJSVVPWTTKYYQY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.57, ALogP 4.93, HBA 5, HBD 0, PSA 28.18, QED 0.42
Compound (SMILES): C[C@H](OC[C@H](c1ccccc1)N1CCN(CCOCC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VONJODYKTRPIQC-FDDCHVKYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 548.52, ALogP 5.26, HBA 5, HBD 1, PSA 62.24, QED 0.31
Compound (SMILES): NC(=O)N1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: IUUBIFKGJJLFPL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.43, ALogP 4.68, HBA 3, HBD 1, PSA 58.8, QED 0.62
Compound (SMILES): CN(C)CCn1ccc2ccc(C3=CCOCC3)cc21
InChIKey: OWLWVIXYEWSDHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 270.38, ALogP 3.01, HBA 3, HBD 0, PSA 17.4, QED 0.85
Compound (SMILES): COc1ccc([C@H]2Sc3ccccc3N3C(=O)CC[C@H]23)cc1
InChIKey: YVAWKMIGJCZPDD-CRAIPNDOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Calcium antagonistic activity by measuring [3H]nitrendipine displacement from rat heart L-type [Ca2+] channel
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.41, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1
InChIKey: PNTVCCRNJOGKGA-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 422.53, ALogP 1.97, HBA 5, HBD 2, PSA 87.9, QED 0.74
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1
InChIKey: WZKOECKNEHAVJL-XVNBXDOJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(50-60)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.52, ALogP 4.33, HBA 5, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(Cl)c2)n1
InChIKey: DMYOKOORJXDYLZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.95, ALogP 4.4, HBA 5, HBD 2, PSA 107.08, QED 0.45
Compound (SMILES): O=C(Oc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12)c1ccc(S(=O)(=O)F)cc1
InChIKey: BBQJYLRTQOGVLB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.96, ALogP 6.93, HBA 7, HBD 1, PSA 102.79, QED 0.18
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: MSBFTZNWTMZHRK-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.25, ALogP 2, HBA 6, HBD 0, PSA 61.82, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
InChIKey: RPHPZHQLDZECGT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.55, ALogP 3.21, HBA 6, HBD 3, PSA 133.1, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(N)c2)n1
InChIKey: KXEVAWQCBZSBMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.52, ALogP 3.33, HBA 6, HBD 3, PSA 133.1, QED 0.4
Compound (SMILES): CC(C)NCCOc1cccc2[nH]ccc12
InChIKey: MYYFCKJDTJJRNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 218.3, ALogP 2.54, HBA 2, HBD 2, PSA 37.05, QED 0.76
Compound (SMILES): CC(C)NCCOc1cccc2ccccc12
InChIKey: IKOVVHZXLBYZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 229.32, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(c1)-c1nn(CC(=O)O)c(=O)cc1CC2
InChIKey: JOIFQSDUHREDEQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated for inhibition of Aldose reductase 2
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.31, ALogP 1.71, HBA 4, HBD 1, PSA 72.19, QED 0.91
Compound (SMILES): CN(C)CCn1ccc2ccc(C3(O)CCOCC3)cc21
InChIKey: TYECJXXPGXFLSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 288.39, ALogP 2.2, HBA 4, HBD 1, PSA 37.63, QED 0.94
Compound (SMILES): CCOC(=O)N1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: IMMRQJKFAMQIFK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 504.47, ALogP 5.76, HBA 4, HBD 0, PSA 42.01, QED 0.45
Compound (SMILES): COc1ccc(C(CNC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCC(N3CCCCC3)CC2)c(OC)c1OC
InChIKey: CJQIMLAPDUEUTH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 631.66, ALogP 6.1, HBA 6, HBD 1, PSA 63.27, QED 0.32
Compound (SMILES): O=C(c1ccc(Br)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: YZZBCBSZVRMZDN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 479.29, ALogP 4.77, HBA 6, HBD 1, PSA 85.03, QED 0.45
Compound (SMILES): O=C(CCl)Nc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: PFXLOHFSMOMACE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 363.2, ALogP 4.14, HBA 4, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): CC(NC(C(=O)O)C1CCCN1C(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: VIHKIBSMMVVAFW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 417.46, ALogP 0.8, HBA 5, HBD 3, PSA 127.25, QED 0.6
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: KPUHIKPUMZDPAD-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.83, ALogP 2.67, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccco2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: FMZZTZIGIJHYFN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.37, ALogP 4.48, HBA 4, HBD 1, PSA 37.64, QED 0.7
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2CC#C)n(C)c1=O
InChIKey: MUICHXSTXRYQBR-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.82, ALogP 1.99, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc(-c3cccs3)n2C)n(C)c1=O
InChIKey: SKEWVSPNMTUQEG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 300.34, ALogP 0.8, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CN(C)CCOc1cccc2ccccc12
InChIKey: VWPBKUKQUUEARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 215.3, ALogP 2.78, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCNCCOc1cccc2ccccc12
InChIKey: SLLXOOYZCJDGLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 229.32, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)cc1Cl
InChIKey: HANCDWQKPIEEQU-VQHVLOKHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(130-170)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.9, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): C[C@H](OC[C@@H](c1ccccc1)N1CCN(CCOCC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VONJODYKTRPIQC-MBSDFSHPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.52, ALogP 5.26, HBA 5, HBD 1, PSA 62.24, QED 0.31
Compound (SMILES): CN(C)CCn1ccc2ccc(C3CCOCC3)cc21
InChIKey: ASNVZSKUEQSUEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 272.39, ALogP 3.1, HBA 3, HBD 0, PSA 17.4, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: LECUYHDYEGPFIS-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.31, ALogP 5.18, HBA 5, HBD 2, PSA 79.8, QED 0.41
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: QMEXGOMLMAXBEB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19