lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(CC)Nc1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: FPJFMPWZATYMFB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.45, ALogP 5.69, HBA 6, HBD 1, PSA 64.74, QED 0.46
Compound (SMILES): CC(=N)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: BIWNYYVXMJLICH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.44, ALogP 5.01, HBA 5, HBD 3, PSA 101.42, QED 0.31
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@H]2[C@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C34CC5CC(CC(C5)C3)C4)CCCN2C1=O
InChIKey: KEWVEEBPTQHXKF-LIQTUHAMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 650.82, ALogP 4.69, HBA 5, HBD 3, PSA 120.6, QED 0.23
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccc(N=C=S)cc1)N2C
InChIKey: JZGFOMFCWSMVHI-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 360.44, ALogP 2.6, HBA 7, HBD 0, PSA 68.2, QED 0.47
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1cccc(N=C=S)c1)N2C
InChIKey: ZADOIUXREBYRAU-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 360.44, ALogP 2.6, HBA 7, HBD 0, PSA 68.2, QED 0.47
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O
InChIKey: BALHDHSGMQLEOZ-URYGNDJSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 548.69, ALogP 4.21, HBA 5, HBD 5, PSA 141.14, QED 0.26
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2C3CC4CC(C3)CC2C4)nc1C(=O)O
InChIKey: TUXSIOWRGPBJOV-PLDAEJBMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 589.74, ALogP 5.11, HBA 6, HBD 4, PSA 138.49, QED 0.26
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: VKVUQJMVRPZBIO-NOZRDPDXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 551.69, ALogP 4.96, HBA 6, HBD 3, PSA 129.7, QED 0.33
Compound (SMILES): COCc1nc2c(ccc3c2c(=O)n(C)c(=O)n3CC(C)C)[nH]1
InChIKey: SCFYDYQJPZAEME-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 316.36, ALogP 1.38, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): O=C(O)CCC/C=C\CC1C2CCC(O2)C1CSc1ccccc1
InChIKey: YCXQNGMXTLSCRF-BHQIHCQQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.49, ALogP 4.77, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CSCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: WWCOUQDEXRRTEL-RQOWECAXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.52, ALogP 4.03, HBA 4, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CC(C)(CN)CN
InChIKey: DDHUNHGZUHZNKB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 102.18, ALogP -0.07, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): CN(C)C(=N)c1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: AGSZXFWXEIGOTP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.43, ALogP 6.45, HBA 4, HBD 3, PSA 98.18, QED 0.2
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
InChIKey: MLNZGNREXNDJBQ-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 497.4, ALogP 3.61, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)nc1
InChIKey: QOFWVSLHQWUEEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.34, ALogP 3.5, HBA 5, HBD 0, PSA 64.85, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C/C=C/c3ccccc3)C[C@@H]2C)cc1
InChIKey: HQFRWUIYOKLMKL-RAIFYMORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki > 6536 nM (pChEMBL 5.184999942779541)
Descriptors: MW 511.71, ALogP 6.74, HBA 4, HBD 0, PSA 36.02, QED 0.3
Compound (SMILES): NC(=O)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: OAFBFGLRYISABR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.5, ALogP 2.92, HBA 5, HBD 2, PSA 119.16, QED 0.49
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](CC(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: BXLNWOMSBXJQRE-KQZWIPHESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 524.66, ALogP 5.08, HBA 6, HBD 1, PSA 88.54, QED 0.39
Compound (SMILES): c1ccc(CN2CC[C@@H]3CN(c4ncnc5oc(-c6ccccc6)nc45)C[C@@H]32)cc1
InChIKey: DAWMYWHZDISQCG-UXHICEINSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.48, ALogP 4, HBA 6, HBD 0, PSA 58.29, QED 0.52
Compound (SMILES): O=C(O)[C@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: VRJYILWPNCRPIJ-VNBGXSMBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 520.76, ALogP 4.49, HBA 5, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CC(F)(F)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: UEKNGWKJBQFLMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 447.48, ALogP 4.7, HBA 4, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): CC(F)(F)CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: UEKNGWKJBQFLMI-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 447.48, ALogP 4.7, HBA 4, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): CNCC(=O)OCCOc1nc(C)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: VAYHZKZVSIYORZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 558.66, ALogP 3.83, HBA 10, HBD 2, PSA 137.97, QED 0.25
Compound (SMILES): O=C(NO)c1ccc2ccc3ccccc3c2c1
InChIKey: NDIZNAOCRKZKMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 237.26, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): O=C(NO)c1ccc2c(c1)-c1ccccc1CC2
InChIKey: XJJMCGOCVNTURO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 239.27, ALogP 2.57, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LXRDFDDOMVFUNV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.31, ALogP 2.21, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KPLBNSVPNZGZEH-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 232.3, ALogP 2.76, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1)C1CC1
InChIKey: UCWPAESBQKWZMV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.57, ALogP 4.34, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): Cc1[nH]cnc1-c1nc2cc(C(=O)O)ccc2n1C1CCCCC1
InChIKey: AYMFVFMAZCYTSN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.94, HBA 4, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): O=C(O)C[C@H]1CN2CSC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIKey: QAOIHJORVXUENY-XHVINJDDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 600.79, ALogP 0.99, HBA 9, HBD 5, PSA 165.14, QED 0.29
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UOHMQWQGAJAUGT-JQFCFGFHSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): CC(C)(C)C(=O)OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: SHHWJFWQYLCSAZ-UKTHLTGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.51, ALogP 4.2, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: MUJMCJPASLGZMK-UXBLZVDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 261.39, ALogP 2.61, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)CCC1=O
InChIKey: IPZXOCFQBXBFRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 500.68, ALogP 2.93, HBA 4, HBD 0, PSA 74.76, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2CC(C(=O)O)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: FFPLDMXKURIARD-XXIZJLHTSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibitory activity against human terminal deoxynucleotidyltransferase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 715.11, ALogP 13.18, HBA 4, HBD 2, PSA 100.9, QED 0.04
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NFHAZLUKVPHWIG-QYLWBKKLSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 868.99, ALogP 2.2, HBA 11, HBD 5, PSA 246.4, QED 0.12
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2cc(OC)cc(OC)c2)cc1
InChIKey: BKOOULKRMYPLAF-VHXPQNKSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.47, ALogP 4.68, HBA 5, HBD 1, PSA 82.06, QED 0.39
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4ccnc(N)c4c3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: IEUYOUGDJWEGKK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 532.67, ALogP 4.13, HBA 6, HBD 2, PSA 114.62, QED 0.37
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)N(C)O)cc1
InChIKey: HAQOPUCXUDNSDH-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 249.31, ALogP 2.73, HBA 3, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): Clc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cn1
InChIKey: BEZADOVZHRCEFY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.92, ALogP 4.04, HBA 7, HBD 0, PSA 71.18, QED 0.45
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cn1
InChIKey: YSVIIUBIAQWFIX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.54, ALogP 3.46, HBA 8, HBD 0, PSA 74.42, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1cccc(F)c1F)C(=O)CC2
InChIKey: FBWPNNUXDCEDTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: UEBYNWAHMKBMAT-HSZRJFAPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 439.95, ALogP 6.11, HBA 2, HBD 4, PSA 80.35, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccc(-n3ccnc3)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIKey: YJUMWPLYUDTTSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 617.49, ALogP 4.85, HBA 7, HBD 3, PSA 149.07, QED 0.24
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
InChIKey: DZIVFTSZIVQCKX-PXDATVDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CCOC(=O)CCC(=O)N(O)C(C)C#Cc1cc(-c2ccc(CC)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: IBHNUXSXSYSDKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 489.57, ALogP 4.41, HBA 7, HBD 1, PSA 93.89, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GKCSOJWDPJQQEU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 506.97, ALogP 4.55, HBA 5, HBD 3, PSA 131.25, QED 0.35
Compound (SMILES): Nc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LSPJWNWGKRABGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 477.35, ALogP 6.14, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): COc1ccc([C@H](NC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)C(=O)O)cc1OC
InChIKey: KVQKZPOIFZVYQW-SANMLTNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.58, ALogP 5.18, HBA 7, HBD 2, PSA 115.57, QED 0.33
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCCC2)nc1C(=O)O
InChIKey: YMVVCMZSJQRDLI-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 550.7, ALogP 4.74, HBA 5, HBD 5, PSA 141.14, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)nc1
InChIKey: SCVTWTWDHRDTKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.35, ALogP 3.36, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)O
InChIKey: UAYDAFZHDUZNPZ-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 536.67, ALogP 5.07, HBA 6, HBD 3, PSA 126.46, QED 0.31
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: ZSWDOGGMMOVIDK-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.51, ALogP 3.32, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cc(Cl)cc2Cl)cc1)C(=O)O
InChIKey: ABJSNELGJPGPEZ-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 531.85, ALogP 4.26, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC2(CCc3ccccc32)C1=O
InChIKey: OKMRTNGPNFNKAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 324.42, ALogP 1.97, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc([N+](=O)[O-])cc1)N2C
InChIKey: JWBRJGZNZCKAEB-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 304.35, ALogP 2.33, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2cc(OC)c3c(c2)OCO3)cc1
InChIKey: HKLZPDIAPVJSFU-ATJXCDBQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.46, ALogP 4.4, HBA 6, HBD 1, PSA 91.29, QED 0.41
Compound (SMILES): CCOC(=O)CCC(=O)N(O)C(C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: CVGOKAWWDAOMPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 475.55, ALogP 4.16, HBA 7, HBD 1, PSA 93.89, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)C(C)C)cc2-c2ccc(C)cc2)cc1
InChIKey: ZVDSMRYFBHDLKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 417.51, ALogP 4.47, HBA 5, HBD 1, PSA 67.59, QED 0.38
Compound (SMILES): CCCNC(=O)CN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: UHXBMLCSHRNMIX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.47, ALogP 2.4, HBA 5, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): CN1CCC(c2coc3ccc(NC(=O)c4ccc(F)cc4Cl)nc23)CC1
InChIKey: IWNPMSHFWIZUSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.84, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): CCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: IAZPXLCQCRLWJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.5, ALogP 4.46, HBA 4, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): Cc1nc(N)nc(N)c1OCc1ccc(Cl)c(Cl)c1
InChIKey: NFAHRODTAPLKGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 299.16, ALogP 2.84, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): Nc1ncc(/C=C/c2ccccc2)c(N)n1
InChIKey: ZXKGLLUQSMVCTM-VOTSOKGWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 212.26, ALogP 1.81, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): Nc1ncc(CNc2ccccc2)c(N)n1
InChIKey: CCQQSWGQEBMHHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 215.26, ALogP 1.25, HBA 5, HBD 3, PSA 89.85, QED 0.72
Compound (SMILES): C=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: KQZLIJXFHUULGQ-ARNLJNQMSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 1295.7 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.54, ALogP 4.26, HBA 4, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): C=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: INLUSRXWMDDOKK-NSHGMRRFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 209.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.4, ALogP 3.26, HBA 4, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccncc1
InChIKey: ROQQLNHLFCKPOQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.16, ALogP 0.31, HBA 4, HBD 1, PSA 84.33, QED 0.42
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccco1
InChIKey: DQHQTWRAARLYCW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 182.13, ALogP 0.51, HBA 4, HBD 1, PSA 84.58, QED 0.42
Compound (SMILES): O=C(O)[C@@]1(O)CC[C@H](O)[C@@H](CP(=O)(O)O)C1
InChIKey: IKXCCCBFKRBBEO-GKROBHDKSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Compound was evaluated for its inhibitory constant against 3-dehydroquinate synthase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 254.18, ALogP -0.86, HBA 4, HBD 5, PSA 135.29, QED 0.41
Compound (SMILES): CC(=O)NC[C@@]12C=C[C@@H](O1)C1C(=O)OC(=O)[C@H]12
InChIKey: PGHHRSUGQVYXDF-CSDHVOIESA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.21, ALogP -0.85, HBA 5, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2C(C(=O)O)[C@@H]3CC[C@H]2O3)c1
InChIKey: QQYOGYLHZFMAPH-IALDZJHCSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.31, ALogP 1.29, HBA 5, HBD 2, PSA 101.93, QED 0.81
Compound (SMILES): NC(=O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: SNOLTJSGFVRVIF-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 275.33, ALogP 1.61, HBA 3, HBD 1, PSA 77.23, QED 0.92
Compound (SMILES): O=C(O)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: KHLBKUCUEUCPCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.45, ALogP 3.13, HBA 5, HBD 2, PSA 113.37, QED 0.53
Compound (SMILES): CCCCOc1ccc(OCC(=O)NO)cc1
InChIKey: UJAGRYRJVJSNJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 239.27, ALogP 1.75, HBA 4, HBD 2, PSA 67.79, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccccc1Cl
InChIKey: RCIUOILUJSOGMK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.93, ALogP 5.64, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CN1CCN(C2=Cn3c(CO)ccc3Sc3ccccc32)CC1
InChIKey: GACYTTWULSRQOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.45, ALogP 2.65, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): CCCCOc1ccc(CCC(=O)N(C)O)cc1
InChIKey: YLQXMFZMIMIFJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 251.33, ALogP 2.65, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): C/C(=C\COc1cc2oc(=O)ccc2cc1O)CC/C=C(\C)CCC1OC1(C)C
InChIKey: ZIZUABYUMOLFEX-ZRUMGPRBSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 398.5, ALogP 5.51, HBA 5, HBD 1, PSA 72.2, QED 0.34
Compound (SMILES): CC(C)OCc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: ABCRKPVZDDXKEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.53, ALogP 4.08, HBA 5, HBD 0, PSA 20.64, QED 0.81
Compound (SMILES): CN1CCN(C2=Cn3c(/C=N/O)ccc3Sc3ccccc32)CC1
InChIKey: YSJPTZGAKSBPSX-XDHOZWIPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.45, ALogP 2.96, HBA 6, HBD 1, PSA 44, QED 0.52
Compound (SMILES): CCOc1cc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc(OCC)c1OCC
InChIKey: AHERKCIMQFPCMG-NFFVHWSESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 548.59, ALogP 5.58, HBA 8, HBD 1, PSA 109.75, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](C(CC)CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: ZVMLIIDMIWZBNT-ADGZWTOJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 711.95, ALogP 3.32, HBA 9, HBD 5, PSA 182.72, QED 0.12
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OFCKEZCPNOZAFK-OEMKRMTGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 721.86, ALogP 1.67, HBA 9, HBD 5, PSA 216.86, QED 0.14
Compound (SMILES): C=CC[C@H]1CCN(C(=O)[C@H](NC(=O)[C@H](NC(=O)c2cnccn2)C(C)C)C(C)C)[C@@H]1C(=O)N[C@@H](CCC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NYYPPZVRQXLOCV-IKOIRIOISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 733.87, ALogP 1.83, HBA 9, HBD 5, PSA 216.86, QED 0.1
Compound (SMILES): CC(CS)C(=O)N1CC2CCCCC2C1C(=O)O
InChIKey: ZQWGKXOILPXFBQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 271.38, ALogP 1.65, HBA 3, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): C=CC(C)(C)[C@@H](CCc1ccccc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIKey: XVWIYLDNZACHMT-FCHUYYIVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.61, ALogP 5.13, HBA 4, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccnc1
InChIKey: PISWNSJFMUGNKU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.16, ALogP 0.31, HBA 4, HBD 1, PSA 84.33, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2C1CCCCC1
InChIKey: VDTQDVBTYFQIPB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 3.24, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc(C)cc2)cc1
InChIKey: FOAKJFNGPFUCCS-VHXPQNKSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 416.47, ALogP 4.98, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JCDNVUUQGUIZBU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.31, ALogP 4.61, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): N=C(N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LYOKSLMCVXCMIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.32, ALogP 3.88, HBA 4, HBD 5, PSA 132.99, QED 0.28
Compound (SMILES): Cc1c(C(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1-c1ccccc1
InChIKey: DZGZGVPXZYZFOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 363.39, ALogP 3.58, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1
InChIKey: SGYVOQJXUAPLMV-HFZDXXHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 435.61, ALogP 5.21, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: JUMPCWAQQRLNBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.41, ALogP 4.64, HBA 5, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): CCCCN(CC)c1nc(C)cc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: NSUZTOKUFXLEAT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.43, ALogP 5.54, HBA 5, HBD 0, PSA 43.06, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCN3CCCC3)c3sccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: WPUYJTITOZWSHH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.73, ALogP 6.62, HBA 5, HBD 1, PSA 55.89, QED 0.28
Compound (SMILES): CC(C)C(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1
InChIKey: KJFHROUGGPFXFV-UHFFFAOYSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: The compound was tested for it's inhibitory activity against Onchocerca volvulus Glutathione S-transferase 2
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 481.57, ALogP 0.95, HBA 7, HBD 5, PSA 175.89, QED 0.24
Compound (SMILES): C=CCCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: QKGNLXOBZKUVAA-XQRVVYSFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of specific binding of HSQ(5,6-di-3H-SQ 29,548) in washed platelets
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 324.49, ALogP 4.29, HBA 3, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): C=CCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: UHIGZAXMMCXXMZ-HYXAFXHYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of specific binding of HSQ(5,6-di-3H-SQ 29,548) in washed platelets
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 310.46, ALogP 3.9, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CCCCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: GGCPETSUFBTBRA-XQRVVYSFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.5, ALogP 4.51, HBA 3, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): CN(C)C(=N)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: RMFFSZXKEICWOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 532.43, ALogP 6.45, HBA 4, HBD 3, PSA 98.18, QED 0.2
Compound (SMILES): O=C(O)C1C(C(=O)Nc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1O2
InChIKey: ONILNZAYAKHDQE-QKEWWQLBSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 293.71, ALogP 1.93, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CN.CNC(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1O2
InChIKey: WDQMGFYKDVKXOF-FRQBHTDCSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.25
Compound (SMILES): O=C(NO)c1ccc2ccccc2c1O
InChIKey: IVIFHBRWCULHPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 203.2, ALogP 1.66, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): Nc1ncc(OCc2cccc3ccccc23)c(N)n1
InChIKey: LAPNSEFMQHJTRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 266.3, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: IAZPXLCQCRLWJX-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.5, ALogP 4.46, HBA 4, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): CCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: VKVFVOWWKCPKMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 434.6, ALogP 6.95, HBA 3, HBD 0, PSA 43.37, QED 0.2
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: JDXIFXASVQAKDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 376.32, ALogP 3.92, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): CN1CCN(C2=Cn3c(C=O)ccc3Sc3ccccc32)CC1
InChIKey: BNUHYEGPJNDGQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.44, ALogP 2.97, HBA 5, HBD 0, PSA 28.48, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CC(CC(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: WOUOXOYLPRMEPB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 403.43, ALogP 3.31, HBA 6, HBD 2, PSA 103.32, QED 0.63
Compound (SMILES): CCCCOc1ccccc1C(=O)CC(=O)C(=O)O
InChIKey: DLKYGZLQGSZMLW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 2.09, HBA 4, HBD 1, PSA 80.67, QED 0.34
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIKey: PAMGEBOLSKMLKP-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.33, ALogP 3.13, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): COC(=O)C(=O)CC(=O)c1ccccc1
InChIKey: AQYAHPDSJAFBOS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.2, ALogP 1, HBA 4, HBD 0, PSA 60.44, QED 0.32
Compound (SMILES): O=C(CC(O)C(=O)O)c1ccccc1
InChIKey: COFAOIWBTJSSPD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.19, ALogP 0.7, HBA 3, HBD 2, PSA 74.6, QED 0.69
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: SZMYCUROFONYBK-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.26, ALogP 2.61, HBA 4, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): O=C(O)CSc1ccc(-c2ccccc2)cc1
InChIKey: JUOJESMBZPRKIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.32, ALogP 3.53, HBA 2, HBD 1, PSA 37.3, QED 0.84