lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1
InChIKey: GCDHMGROXQUFNR-HEVIKAOCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 599.86, ALogP 7.05, HBA 4, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C
InChIKey: PUFFERRQUTYALU-LQJZCPKCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.78, ALogP 4.61, HBA 5, HBD 1, PSA 65.12, QED 0.33
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCC2)cc(Br)c2ccccc12
InChIKey: AFSSAOBKLVREBP-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1cnc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BBZRRZHQHYRCIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 253.31, ALogP 1.29, HBA 5, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1
InChIKey: KRZIBAVPXAEWJT-LQJZCPKCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 578.84, ALogP 5.29, HBA 5, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): Nc1nc(Cl)cc(Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: IPNLIYUZWFQPKO-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against Primase by coupled primase-DNA polymerase-I assay with the two subunit recombinant HSV-1 helicase primase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 289.55, ALogP 3.76, HBA 4, HBD 2, PSA 63.83, QED 0.83
Compound (SMILES): Cc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: ASSOJPJBNSNTEH-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 528.97, ALogP 3.04, HBA 8, HBD 4, PSA 138.24, QED 0.33
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cc1cccc(CCc2ccc3c(n2)NCCC3)c1)c1cccnc1
InChIKey: ZFAFRTHFBFICQH-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.54, ALogP 3.49, HBA 5, HBD 3, PSA 104.21, QED 0.47
Compound (SMILES): c1cc2c(N3CCNCC3)nc3ccsc3n2c1
InChIKey: XYOILXJZQNPSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 258.35, ALogP 1.96, HBA 5, HBD 1, PSA 32.57, QED 0.72
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QYWDOJXSLBBWLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron form 5HT3 receptor in hybrid NG180-15 cells
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): Cn1c(S)nnc1-c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: OTVUMULVNMAVEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition 5-lipoxygenase mediated LTB4 formation in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.37, ALogP 4.53, HBA 5, HBD 2, PSA 42.74, QED 0.68
Compound (SMILES): C#Cc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1
InChIKey: ALHVSDKNZPMBLQ-LJQANCHMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.53, ALogP 4.89, HBA 4, HBD 1, PSA 60.45, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](C)CCCc3cccnc3)cc2Br)cc1OC
InChIKey: XNQHYHRSMJXZDN-QGZVFWFLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 483.41, ALogP 5.67, HBA 4, HBD 1, PSA 60.45, QED 0.43
Compound (SMILES): O=C(CC1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: BNFRIDBZBVFJIR-FPHMAPQXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 765.91, ALogP 7, HBA 5, HBD 5, PSA 161.9, QED 0.1
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccnc1
InChIKey: BHDLQEOXHBGVFT-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.49, ALogP 1.61, HBA 6, HBD 4, PSA 133.31, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc2cc(CN3CC[S+]([O-])CC3)sc2s1
InChIKey: FJKDQGNFFZKEKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.51, ALogP 1.17, HBA 6, HBD 1, PSA 86.46, QED 0.84
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C
InChIKey: CNLHFBORQNPYQY-DQEYMECFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.65, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1
InChIKey: FMWXWOAWFBYPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)cc1
InChIKey: DXEICVTUHFUXAA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.67, ALogP 6.44, HBA 3, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: NSLCGVDBXCHQFK-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.58, ALogP 2.62, HBA 8, HBD 3, PSA 126.43, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cccc(C)c3)ncnc2c1
InChIKey: FAGJCAQBJKSOOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 304.35, ALogP 3.81, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cccc(Cl)c3)ncnc2c1
InChIKey: ULYRDVLBRYCXFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 324.77, ALogP 4.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): CCCCc1cc(C(=O)NCCCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1
InChIKey: LOFIGYHGTRQLGU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.59, ALogP 5.86, HBA 4, HBD 1, PSA 60.45, QED 0.35
Compound (SMILES): CCCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1
InChIKey: OJPHVBQPWXJHGQ-HXUWFJFHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.59, ALogP 5.86, HBA 4, HBD 1, PSA 60.45, QED 0.4
Compound (SMILES): Oc1[nH]c(Nc2cc(Cl)cc(Cl)c2)nc2ncnc1-2
InChIKey: XABJVTMOEMSJFI-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 296.12, ALogP 3.06, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1
InChIKey: FYKDRVAHCYTSBC-LJQANCHMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.56, ALogP 5.47, HBA 4, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2OC)cc1OC
InChIKey: CZRCTZVTRRXGOT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.51, ALogP 4.53, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc2cc(C(=O)NCC(O)CO)sc2s1
InChIKey: HCUVEKKNJNJSOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 336.42, ALogP -0.31, HBA 7, HBD 4, PSA 129.72, QED 0.6
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1)N(C)C1CCCCC1
InChIKey: KIJRQKDWYMGQST-ACHIHNKUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 547.78, ALogP 5.98, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C1CCCCC1
InChIKey: VKSITIDMXFEQJN-KYJUHHDHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.77, ALogP 5.89, HBA 4, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NC2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIKey: WGWOVEMVZBTANE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.61, ALogP 5.81, HBA 3, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCC3)C2)cc(Br)c2ccccc12
InChIKey: JBWREVQKLWMQCO-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WFPIAZLQTJBIFN-DVZOWYKESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.98, ALogP 4.24, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: UKQXWBMAVBHAKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 324.77, ALogP 4.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(C(S)=NCCCCc3cccnc3)cc2)cc1OC
InChIKey: AGEVWYIKIYVYFO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.55, ALogP 5.47, HBA 4, HBD 1, PSA 43.71, QED 0.22
Compound (SMILES): N#CNc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)o1
InChIKey: SUEKFOCZLTZTHC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition 5-lipoxygenase mediated LTB4 formation in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.28, ALogP 4.39, HBA 6, HBD 2, PSA 86.77, QED 0.54
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2-c2nnc(NC#N)o2)c1Cl
InChIKey: NHRBGODRNWECEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition 5-lipoxygenase mediated LTB4 formation in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.2, ALogP 4.99, HBA 6, HBD 2, PSA 86.77, QED 0.5
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccc(F)cc4)CC3)c3cccn3c2n1
InChIKey: ARCIIEQRTPPAQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 391.45, ALogP 3.35, HBA 6, HBD 0, PSA 45.9, QED 0.53
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: ZHKBEFRQNFTOHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.46, ALogP 3.51, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): C=CCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1
InChIKey: VVNOIMIGCJEENZ-HXUWFJFHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.58, ALogP 5.64, HBA 4, HBD 1, PSA 60.45, QED 0.39
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1)N(C)C
InChIKey: IDOBPYXTEVHMLB-HEVIKAOCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 584.81, ALogP 5.05, HBA 5, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: HBTAOSGHCXUEKI-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.69, ALogP 1.5, HBA 4, HBD 0, PSA 80.52, QED 0.61
Compound (SMILES): CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VUBCPDLPDLXFOL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 264.69, ALogP 1.55, HBA 4, HBD 1, PSA 89.31, QED 0.66
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1cccc(C(=O)O)c1
InChIKey: UXIAYWKXDXAWJB-PLNGDYQASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity against acetylcholinesterase (AChE) from Torpedo californica (Irreversible type of inhibition)
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 235.19, ALogP 0.96, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): CCCCC(=O)NCC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: FQZPCVQZRHGOJY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.63, ALogP 6.15, HBA 2, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): CCCCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: AGXYPJGIDHQNSC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.66, ALogP 6.88, HBA 2, HBD 3, PSA 70.23, QED 0.31
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccsc4)nn23)cc1
InChIKey: WEDYAXJXVWGXMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NC(COC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: PENMEBVJBVEXIC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.77, ALogP 9.26, HBA 3, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): Oc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: UCRYOFLEQOTQFN-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.23, ALogP 1.51, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): CCCCCCC(=O)NC(COC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: FNIRMJUFDZGOPC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.64, ALogP 7.31, HBA 3, HBD 2, PSA 67.43, QED 0.33
Compound (SMILES): c1ccc(Oc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: UXZWCMZNERUUGD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 4.74, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cc1cc(C)cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1
InChIKey: WPVBITLNIHHKGY-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.5, ALogP 2.19, HBA 6, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCC2)cc(Br)c2ccccc12
InChIKey: KRQFTVXGLAIKHZ-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XOCMAGDTTSQIEK-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.72, ALogP 1.89, HBA 4, HBD 0, PSA 80.52, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: BEQRYKGDEGNALQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity against acetylcholinesterase (AChE) from Torpedo californica (Reversible type of inhibition)
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 219.2, ALogP 1.04, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): CCCCc1nc2ccc([C@@H]3[C@@H]4C(=O)OC[C@@H]4ON3Cc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QAJPSJBFQOHNJI-RRKBCBNCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 653.74, ALogP 5.66, HBA 10, HBD 1, PSA 128.12, QED 0.19
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIKey: DFDILNXJBYMJGF-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.82, ALogP 2.21, HBA 6, HBD 0, PSA 106.82, QED 0.44
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)nc23)c1
InChIKey: AKSMEOTWWFYYSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.34, ALogP 3.06, HBA 8, HBD 2, PSA 88.09, QED 0.54
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1
InChIKey: FBSRQIPWINDALQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 430.31, ALogP 2.67, HBA 8, HBD 2, PSA 88.09, QED 0.62
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CN1O
InChIKey: WHHIULQWLVQIEP-XQZGEAEESA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity of compound against tyrosyl tRNA synthetase from Staphylococcus aureus was determined
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 385.37, ALogP -3.01, HBA 9, HBD 8, PSA 196.81, QED 0.25
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc(C(=O)O)cc2)c1OC
InChIKey: KZSFROFZPJXGFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.43, ALogP 2.35, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21
InChIKey: HICFFJZGXWEIHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.87, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CNc1ncc2ncnc(Nc3cccc(C)c3)c2n1
InChIKey: CKGJCAISFNGPHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 266.31, ALogP 2.51, HBA 6, HBD 2, PSA 75.62, QED 0.76
Compound (SMILES): CC(C)(O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DRGRCRRKRGIMMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.66, ALogP 5.38, HBA 4, HBD 3, PSA 63.93, QED 0.39
Compound (SMILES): Fc1ccc(-n2cc(C3CCN(CCN4CCN=C4S)CC3)c3ccccc32)cc1
InChIKey: UDRWVFGKMDCPTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 422.57, ALogP 4.55, HBA 4, HBD 1, PSA 23.77, QED 0.61
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccc1O)c1ccccc1
InChIKey: FDZRPLKYQYKXIG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.61, ALogP 6.29, HBA 3, HBD 4, PSA 73.39, QED 0.31
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCC2)cc(Br)c2ccccc12
InChIKey: AFSSAOBKLVREBP-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccc1C(F)(F)F)c1ccccc1
InChIKey: GROFTRWCPJCEQB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 497.61, ALogP 7.6, HBA 2, HBD 3, PSA 53.16, QED 0.29
Compound (SMILES): Fc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: OKGJPMZATLJSGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 371.38, ALogP 4.06, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NOJDWMFLLITOEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.34, ALogP 2.81, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: LFXJWLUNSMTUPC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 577.9, ALogP 10.39, HBA 2, HBD 3, PSA 70.23, QED 0.13
Compound (SMILES): CCCCc1nc2ccc([C@H]3C4CCCC4ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HFSBXIQXFLGAIT-RKQLGKQKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 561.69, ALogP 5.72, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): CCCCc1nc2ccc([C@H]3[C@@H]4C(=O)CCC[C@@H]4ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MGIFUZCKKBKLEZ-GQUWGDPSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 589.7, ALogP 5.29, HBA 9, HBD 1, PSA 118.89, QED 0.26
Compound (SMILES): CCCCc1nc2ccc([C@H]3[C@@H]4C(=O)OC[C@@H]4ON3Cc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QAJPSJBFQOHNJI-MKTDKWDHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 653.74, ALogP 5.66, HBA 10, HBD 1, PSA 128.12, QED 0.19
Compound (SMILES): CCCCCCNC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: GGLIZWJFEQUHFA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.65, ALogP 6.97, HBA 2, HBD 3, PSA 53.16, QED 0.32
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)OCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: JBVHKMFHWMALRV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.58, ALogP 6.75, HBA 4, HBD 2, PSA 76.66, QED 0.5
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCCCC4)nn23)cc1
InChIKey: BKRXHJILYBHJGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccoc4)nn23)cc1
InChIKey: YBHLQPIYKPUFSS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIKey: LLKRILRSWBGHEO-YSURMTKTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition towards HIV-reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.43, ALogP 1.3, HBA 9, HBD 3, PSA 197.71, QED 0.14
Compound (SMILES): Cc1ccnc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SFNAMQNOKAGOEZ-WGHHUXKWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV protease
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 646.81, ALogP 3.22, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): Cc1nsc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: XMZJHJWRJGSPBC-SBZNDKMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV protease
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 652.84, ALogP 3.28, HBA 9, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: JRXNWTIRACLYGX-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 433.53, ALogP 2.6, HBA 6, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIKey: QVLBUTWRIIGYFT-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.77, ALogP 1.18, HBA 5, HBD 0, PSA 83.76, QED 0.62
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: UGGRLDVMPAOIFF-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NEOJJVVOYKDEHZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.31, ALogP 2.56, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CCCCCNC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: ZIUYGBIASUXFLQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.62, ALogP 6.58, HBA 2, HBD 3, PSA 53.16, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCC1CC1)c1ccccc1
InChIKey: IHTOUDBQJFQBAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.58, ALogP 5.8, HBA 2, HBD 3, PSA 53.16, QED 0.5
Compound (SMILES): CC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.CCOC(C)=O
InChIKey: GMYRZUYERLFUSU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.52, ALogP 4.93, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CN(C)C1CC(c2ccc(Br)cc2)c2ccccc21
InChIKey: FAVRAXVBHORDCR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 316.24, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZJFAPZUPMLSMHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(N)nc23)c1
InChIKey: OLZKKHBEDMOWRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 252.28, ALogP 2.05, HBA 6, HBD 2, PSA 89.61, QED 0.73
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)nc23)c1
InChIKey: PPZFAINTCTWXKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.4, ALogP 2.85, HBA 7, HBD 3, PSA 104.3, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(CN(C)Cc1ccccc1)c1ccccc1
InChIKey: CHPBPAYRBKNDQA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.66, ALogP 6.97, HBA 2, HBD 2, PSA 44.37, QED 0.35
Compound (SMILES): COc1c(C(=O)NC2CCN(C3C4CCCC3CCC4)CC2)cc(Br)c2ccccc12
InChIKey: PDTZJFWZZFJDIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.47, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: KJGJYHSHMUFLOA-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.41, ALogP 0.73, HBA 6, HBD 4, PSA 118.97, QED 0.47
Compound (SMILES): N#Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XBLPHYSLHRGMNW-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 182.57, ALogP 2.12, HBA 3, HBD 0, PSA 66.93, QED 0.49
Compound (SMILES): O=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: HETBKLHJEWXWBM-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 185.57, ALogP 2.06, HBA 3, HBD 0, PSA 60.21, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(C)n1
InChIKey: SZWRRABFHREDHM-CQSZACIVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 420.49, ALogP 1.59, HBA 7, HBD 3, PSA 120.86, QED 0.5
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O
InChIKey: KQVRGIRNMDCIEB-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1(=O)=O
InChIKey: HEHZCMROVKSJTK-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: AXQTVYXHMODLGF-RAFCNTFUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.69, ALogP 4.92, HBA 3, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccncc1)c1ccccc1
InChIKey: GHXVJPSAEFEGAN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 444.58, ALogP 5.62, HBA 3, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N(CCO)CCO)ccc1Cl
InChIKey: PEPBAZKEMFNVJS-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 324.74, ALogP 0.22, HBA 6, HBD 2, PSA 120.98, QED 0.55
Compound (SMILES): Cc1ccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c2c1
InChIKey: YBHYYGMWUGITQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: BOSOVNGIOQDIAC-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cc1cccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c12
InChIKey: NURMFSYNABAOFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIKey: GQOOHDGGHYGHFS-UWTAPUMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition towards HIV-reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.49, ALogP 2.24, HBA 11, HBD 2, PSA 210.5, QED 0.09
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCCCCCCC(C)(C)C(=O)O)cc1
InChIKey: FTDUSELGSKYTFQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.56, ALogP 4.56, HBA 6, HBD 1, PSA 82.81, QED 0.39
Compound (SMILES): O=C(O)/C=C/c1ccccc1O
InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCCCc1nc2ccc([C@H]3C4CCCCCCC4ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VLMBACPJRXZTNH-DSCISJKQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 603.77, ALogP 6.89, HBA 8, HBD 1, PSA 101.82, QED 0.21
Compound (SMILES): Cc1cccnc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: PHDPGJPLZABKFA-ZSTMXQQGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV protease
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 632.78, ALogP 2.91, HBA 8, HBD 4, PSA 141.09, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: XBVFWSHXPKGMAK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 605.95, ALogP 11.17, HBA 2, HBD 3, PSA 70.23, QED 0.11