lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC[C@@H](O)[C@H](C)C(=O)OC
InChIKey: XDMSJOJQHDWIDO-WDEREUQCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.52, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccc(Cl)n3)cc12
InChIKey: UTGBNEHVUCWWDU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 571.57, ALogP 8.51, HBA 5, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3nc4ccccc4s3)cc12
InChIKey: YHWPKGLIJNVARR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.21, ALogP 9.08, HBA 6, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCc2ccncc2)cc1
InChIKey: BGFQKFPVUBNMHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.46, ALogP 4.34, HBA 5, HBD 2, PSA 81.07, QED 0.69
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3cccc(C#N)c3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: QQFFLMZJIVBXJZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 2.49, HBA 6, HBD 1, PSA 114.18, QED 0.29
Compound (SMILES): CNCC#CCN1CCCC1=O
InChIKey: IJXXKPQOXOZBGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards muscarinic acetylcholine receptor in rat cortex
Measurement: Ki = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 166.22, ALogP -0.17, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCN(C)CC#CCN1CCCC1=O
InChIKey: JSKWGKQVODJEEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards muscarinic acetylcholine receptor in rat cortex
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 194.28, ALogP 0.56, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)CC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: TYSUFYYKOVNSFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 461.61, ALogP 5.94, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): CCCCOc1ccc(Sc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: XXYYIYBSOIFUIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.62, ALogP 6.69, HBA 5, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Sc2ccc(O)cc2)cc1
InChIKey: JENCJZOGLJNYGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.52, ALogP 5.22, HBA 5, HBD 3, PSA 79.18, QED 0.56
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CC2CC(CO)=NO2)c1=O
InChIKey: KBRVGBKEVYVVMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.36, ALogP -0.59, HBA 10, HBD 2, PSA 164.04, QED 0.38
Compound (SMILES): CCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: QXKJWHWUDVQATH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory constant (Ki) for Cytochrome P450 19A1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 218.26, ALogP 1.17, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: MJSMHHHXUAJMKA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.42, ALogP 3.46, HBA 3, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): CCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: FCSXXRSPBWTXQA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 288.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 2
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)s2)nc2ccc(F)cc2c1C(=O)O
InChIKey: QXCVYYFRAMVFFF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 363.41, ALogP 5.78, HBA 3, HBD 1, PSA 50.19, QED 0.5
Compound (SMILES): Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)n1
InChIKey: WWCOYKGGJVFNGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 354.48, ALogP 3.1, HBA 6, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)N1CCCC1C(=O)O
InChIKey: PKLZSYAHHJSOFE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.25, ALogP 1.11, HBA 2, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Nc2ccncc2)cc1
InChIKey: YQNWOWVFDPJBQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.45, ALogP 4.5, HBA 5, HBD 3, PSA 83.87, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccccn1)C(=O)CC2
InChIKey: URWLQWBEXRFSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 2.73, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)nc1
InChIKey: JOOQXUJRKXIPED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 3.04, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: STAAVYLOHNGUFX-ZNKMBPQTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 533.71, ALogP 4.93, HBA 7, HBD 0, PSA 91.37, QED 0.21
Compound (SMILES): CC(C)OC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: HMSSREQTTJYCDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.55, ALogP 6.11, HBA 6, HBD 3, PSA 106.51, QED 0.41
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CCN3CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: JCESZKTUENPOBS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 634.69, ALogP 7.41, HBA 4, HBD 1, PSA 44.81, QED 0.28
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: HQEDWSSKRPKZLL-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.38, ALogP 5.71, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): Cc1c(-c2ccc(-c3ccc(F)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: YCARSNNQBSCXFP-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): CCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: FDOHSFHXHVBARL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 260.34, ALogP 2.29, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: IIBYAHWJQTYFKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.83, ALogP 3.55, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCO1
InChIKey: SHDFPJWENXXDLR-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 303.19, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1S2
InChIKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 199.28, ALogP 3.89, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ncc(Cl)cc1Cl)C(=O)CC2
InChIKey: UTKWUVCLIJBSRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.31, ALogP 4.04, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: QILYLJIMDLIORW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 301.21, ALogP 4.83, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CCCCCCC[C@@H](O)[C@H](C)C(=O)O[C@H](C(=O)OC)C(C)C
InChIKey: YHGSXGQBYCDWPQ-ZNMIVQPWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.44, ALogP 3.08, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)nc2OC)C1
InChIKey: UXEPXLWCTJUUTO-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.87, ALogP 1.15, HBA 6, HBD 2, PSA 69.73, QED 0.83
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1O[C@H]3C[C@@H]1CO
InChIKey: NVSJOASGKCGXBZ-SYLNULQMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of neu (erb-B2) HER2 kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.43, ALogP 3.83, HBA 6, HBD 2, PSA 85.49, QED 0.4
Compound (SMILES): Cc1c(-c2ccc(-c3cccc(F)c3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: MHMBGWUFEHRILC-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: NJNAHFYVTBZQHU-GICWPUQQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.65, ALogP 4.3, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1ccc([C@H]2c3ccccc3[C@@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)O)cc1
InChIKey: QDRPQGXYQQITQV-YTFSRNRJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]ET1 binding to cloned human ET-A receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.42, ALogP 4.4, HBA 4, HBD 1, PSA 64.99, QED 0.72
Compound (SMILES): COC(=O)[C@H](c1ccc2ccccc2c1)[C@@H]1CCCCO1
InChIKey: BIVQKVVWOOKOMH-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.36, ALogP 3.67, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCC1
InChIKey: NEHPFNBRZYFWFN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 287.19, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): N#CC(c1ccc(Cl)c(Cl)c1)C1CCCC1
InChIKey: MWISMDNUXLOMTQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 254.16, ALogP 4.79, HBA 1, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)CN(O)C(N)=O)n2Cc1ccc(Cl)cc1
InChIKey: AIIZMHYSVIPRCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for inhibition of 5-lipoxygenase activity in a broken cell supernatant rat basophilic leukemia cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 516.15, ALogP 7.7, HBA 4, HBD 2, PSA 71.49, QED 0.18
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)NC(=O)N(C)O)n2Cc1ccc(Cl)cc1
InChIKey: JLKPDXDVZIAJLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for inhibition of 5-lipoxygenase activity in a broken cell supernatant rat basophilic leukemia cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 516.15, ALogP 7.71, HBA 4, HBD 2, PSA 57.5, QED 0.19
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Br)c(N(C)C)nc2OC)C1
InChIKey: JHFICXQBISNVSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.35, ALogP 1.28, HBA 6, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: RINPELQWLUGERM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to AT1R (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 582.79, ALogP 6.8, HBA 8, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): CCCCCCC[C@H]1OC(=O)CC[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: VHUIPQJPOUPXDB-PFHLPCBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.65, ALogP 5.33, HBA 5, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: GABMQILPAPONQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.76, ALogP 6.74, HBA 7, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): N#CC(c1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: HAXWFRNRCIQCDM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 268.19, ALogP 5.18, HBA 1, HBD 0, PSA 23.79, QED 0.72
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCO1
InChIKey: SHDFPJWENXXDLR-OLZOCXBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 303.19, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COC(=O)C[C@@H](O)[C@H](Cc1ccccc1)N(C)C(=O)OCc1ccccc1
InChIKey: NTFJSFAGMHDILF-RBUKOAKNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.43, ALogP 2.79, HBA 5, HBD 1, PSA 76.07, QED 0.72
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc12
InChIKey: HVOMQBZOFIMPOL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.36, ALogP 5.11, HBA 3, HBD 2, PSA 70.42, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCCNCC3)ccc2c1
InChIKey: DKLQZCAIKFJPKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 272.31, ALogP 1.94, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): CCN(CC)CCC[S+]([O-])c1cc(Cl)c(N)cc1OC
InChIKey: DUHWMNNAAIDWPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.87, ALogP 2.77, HBA 4, HBD 1, PSA 61.55, QED 0.59
Compound (SMILES): CCN(CC)CC/N=C(\NOC)c1cc(Cl)c(N)cc1OC
InChIKey: UEOPSCRGHLYAHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.84, ALogP 2.17, HBA 5, HBD 2, PSA 72.11, QED 0.33
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor sites in cortical membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: SRCIRAKBWHTYIX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 640.81, ALogP 7.14, HBA 8, HBD 1, PSA 112.41, QED 0.14
Compound (SMILES): NCCCN1c2ccccc2Sc2ccccc21
InChIKey: OJPDZEFBOMRMTK-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 256.37, ALogP 3.64, HBA 3, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(Sc2nc3ccccc3s2)c1O
InChIKey: CVOBHHJUXHKVTR-IZZDOVSWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of c-erbB2 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.45, ALogP 3.55, HBA 7, HBD 2, PSA 109.23, QED 0.51
Compound (SMILES): C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Ability to inhibit [3H]AMPA binding to Ionotropic glutamate receptor AMPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CC1(C)CC(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1
InChIKey: RLIATYHSAHYWGM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.48, ALogP 3, HBA 6, HBD 1, PSA 110.94, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(=O)c1ccccc1
InChIKey: UFPUUPPDXVYKPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.91, ALogP 3.26, HBA 5, HBD 2, PSA 84.66, QED 0.47
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(C)=O
InChIKey: MCNMUWHWVANETD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.84, ALogP 1.96, HBA 5, HBD 2, PSA 84.66, QED 0.67
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration of compound required to inhibit cortical 5-hydroxytryptamine 1A receptor binding sites in rat brain was evaluated
Measurement: IC50 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)/C(=C\C=C\c1cc2ccccc2[nH]1)OC
InChIKey: AUGIGZGPNISFRF-WYMAPRSLSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 51.32, QED 0.4
Compound (SMILES): Cn1cncc1C(OCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: CTLODRUWNFPOBN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 624.15, ALogP 6.24, HBA 9, HBD 0, PSA 120.3, QED 0.24
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey: XDHNQDDQEHDUTM-JQWOJBOSSA-N
Target: Adenosinetriphosphatase (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8A2
Assay: Compound was tested for inhibition of osteoclast vacuolar ATPase derived from chicken medullary bone
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 622.84, ALogP 4.69, HBA 9, HBD 4, PSA 134.91, QED 0.3
Compound (SMILES): CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1
InChIKey: CYCXZGUVPDRYLG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Activity at beta-1 adrenergic receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 391.48, ALogP 3.2, HBA 5, HBD 2, PSA 59.95, QED 0.51
Compound (SMILES): CCN(CC)CCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: NUFVNRAUHPTCFH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 332.9, ALogP 5.28, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): CCOC(=O)CCc1cnc(CN)c2cc(OC)c(OC)cc12.O=C(O)C(F)(F)F
InChIKey: JZSKYZDSSJNWLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 318.37, ALogP 2.21, HBA 6, HBD 1, PSA 83.67, QED 0.79
Compound (SMILES): CCOC(=O)/C=C/c1cnc(CN)c2cc(OC)c(OC)cc12.O=C(O)C(F)(F)F
InChIKey: PFQHMZUTOSWYBY-IPZCTEOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 316.36, ALogP 2.29, HBA 6, HBD 1, PSA 83.67, QED 0.65
Compound (SMILES): C=CCC(Oc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC)C(C)=O
InChIKey: OXAYWGRIUZPWTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.9, ALogP 2.91, HBA 5, HBD 2, PSA 84.66, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: OYRQSJBFDCJTPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.56, ALogP 5.3, HBA 4, HBD 3, PSA 88.05, QED 0.49
Compound (SMILES): CCCC(=O)COc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: FTMLVIOQPVOHIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.89, ALogP 2.74, HBA 5, HBD 2, PSA 84.66, QED 0.59
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HFVZEWHYOCNZGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.45, ALogP 5.15, HBA 4, HBD 2, PSA 68.18, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2
InChIKey: HBNLYLTXNASDDE-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 310.78, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCCN1CCCC2c3c(O)cccc3CCC21
InChIKey: PXQVPBZSEWLGIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: JVWHVGIRXILXMU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.35, ALogP 5.84, HBA 6, HBD 0, PSA 87.52, QED 0.33
Compound (SMILES): COC(=O)/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)OC
InChIKey: VUONTIGZNJVBHV-ORRXZRLISA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.18, ALogP 4.19, HBA 3, HBD 1, PSA 51.32, QED 0.4
Compound (SMILES): Cn1cncc1C(OCc1ncc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: QMHTYBBGJXNNQH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 439.91, ALogP 5.19, HBA 6, HBD 0, PSA 87.52, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(-c2ccc3ccccc3c2)n1)c1ccc(C#N)cc1
InChIKey: SCMATKNFQYNVLH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.52, ALogP 5.68, HBA 6, HBD 0, PSA 87.52, QED 0.33
Compound (SMILES): Clc1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: GSFXEINORRSYJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 247.73, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCN1CCc2cccc(C(c3ccc(F)cc3)n3ccnc3)c21
InChIKey: CDHZWHPOFLCSEF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 from human placental microsomes with 2.5 uM [1-beta,2beta-3H]testosterone
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 321.4, ALogP 4.04, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCOCCOC
InChIKey: ZVPMWLYIHMIYJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.88, ALogP 1.99, HBA 6, HBD 2, PSA 86.05, QED 0.33
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC1CCCC[C@@H]1OC
InChIKey: KUVDELQPGAIHCS-ZENAZSQFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 3.33, HBA 5, HBD 2, PSA 76.82, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: NNXJLESXFQQNSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.53, ALogP 4.91, HBA 4, HBD 3, PSA 88.05, QED 0.55
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCC(Oc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC)C(C)=O
InChIKey: STINTIGQRLYQGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.89, ALogP 2.74, HBA 5, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccc(N)cc2)cc1
InChIKey: MLGCXSRYVCKDMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 377.49, ALogP 4.53, HBA 4, HBD 3, PSA 84.97, QED 0.58
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)(C)C(C)=O
InChIKey: QRUGIBFAVQDPIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.89, ALogP 2.74, HBA 5, HBD 2, PSA 84.66, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2nc(COC(c3ccc(C#N)cc3)c3cncn3C)c(-c3cccc(Cl)c3)cc2C#N)CC1
InChIKey: NSUUDAUUQPVPAO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 566.07, ALogP 4.85, HBA 8, HBD 0, PSA 111.07, QED 0.31
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2CCO)CC1
InChIKey: GQWTVJMIDSRUDL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 347.46, ALogP 3.19, HBA 4, HBD 1, PSA 39.6, QED 0.79
Compound (SMILES): CCN(CC)CCCNC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC
InChIKey: QZHLOJGOYSUBAK-PSHJVPLCSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.37, ALogP 4.87, HBA 3, HBD 2, PSA 57.36, QED 0.25
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2CCCF
InChIKey: DNRUKMHRMHWNMH-VPQXAQPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporters in rat brain tissue.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.34, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: DIUGKWNJLOHUIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.53, ALogP 5.5, HBA 5, HBD 3, PSA 97.28, QED 0.48
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)n1
InChIKey: FSLBQTAGYFUJKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.51, ALogP 3.36, HBA 6, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CSc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FCRDFQWYMOBSIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.52, ALogP 3.06, HBA 8, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): N[C@H](C(=O)O)C12CC(C(=O)O)(C1)C2
InChIKey: KNSHLWJBSDBBRH-XOJFDHPMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.18, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F
InChIKey: KDFCROJYVJQVQK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3177.1 nM (pChEMBL 5.5)
Descriptors: MW 256.23, ALogP 2.39, HBA 1, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): CCC(=O)COc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: DDCPQGNTWWVLGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 2.35, HBA 5, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): COCCC1CN(c2ccc(Cl)c(Cl)c2)NC1=O
InChIKey: GJZIWUYKZDKLRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 289.16, ALogP 2.5, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UHYQVVJUEINPTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.51, ALogP 3.1, HBA 6, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1
InChIKey: JRBAIZPPQGWCJN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 439.91, ALogP 5.19, HBA 6, HBD 0, PSA 87.52, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZNQUBZLVCKKPOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.54, ALogP 2.73, HBA 7, HBD 0, PSA 65.98, QED 0.42
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2CCF
InChIKey: NVIWNKDTUFBAPU-KQWXFDBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporters in rat brain tissue.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 445.32, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: OSSYTOVYXCAWPG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Binding affinity to Clostridium botulinum neurotoxin A light chain at 390 uM by isothermal titration assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: AMASUPSHOBDCLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.53, ALogP 5.72, HBA 6, HBD 3, PSA 106.51, QED 0.44
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: ZGFIEXXXFHTSCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.46, ALogP 4.74, HBA 5, HBD 3, PSA 94.2, QED 0.57
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)C1O
InChIKey: OSTVSACFFDGYPT-FUKCDUGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required to inhibit human thrombin enzyme was determined
Measurement: IC50 = 0.505 nM (pChEMBL 9.300000190734863)
Descriptors: MW 462.53, ALogP -0.42, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: STGJYFAYYQRGSQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 281.29, ALogP 4.05, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: SJLVVNVCCNUXHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 356.45, ALogP 2.64, HBA 7, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): C=Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FLVUYAPQRNSZDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.46, ALogP 2.98, HBA 7, HBD 1, PSA 85.36, QED 0.82