lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N(C)[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: MQNIUGNKHHOHOT-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.43, ALogP 1.6, HBA 6, HBD 2, PSA 113.01, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ITYKKJICDXIRIS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 547.67, ALogP 7.1, HBA 4, HBD 3, PSA 105.09, QED 0.11
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3=O
InChIKey: LMLBXQAVRKJIKS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.33, ALogP 4.78, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2C(C)C)cc1
InChIKey: VZUPZCGJBVZOJK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 245.33, ALogP 1.43, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CCCC1N=C(N)N=C(N)N1c1ccc(C)cc1
InChIKey: JOIGYABBXVVXCW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 245.33, ALogP 1.57, HBA 5, HBD 2, PSA 80, QED 0.85
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2c2ccccc2)cc1
InChIKey: XMMWXKISOBGJLA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 279.35, ALogP 2.14, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): CN1C(=O)N2[C@@H](c3cccnc3)SC[C@H]2[C@@H]1C(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: QHJAMINNBXQDHH-YZUZCNPQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 458.54, ALogP 3.8, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CN1C(=O)N2[C@H](c3cccnc3)SC[C@H]2[C@H]1C(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: QHJAMINNBXQDHH-HFMPRLQTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.54, ALogP 3.8, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2CC(=O)N3[C@@H](c4cccnc4)SC[C@@H]23)c1
InChIKey: LQQDSMJCYIHUKL-TYBLODHISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 443.53, ALogP 3.91, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GGHZBUPPNLNXED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.34, ALogP 3.41, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NCP(=O)(O)O)CCCC1
InChIKey: IKNOVKGMOHXNDO-IBGZPJMESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.44, ALogP 2.5, HBA 4, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): Cc1ccccc1C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OYOZJKFWWAKHED-ZEQRLZLVSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 496.5, ALogP 3.11, HBA 4, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): CN(C(=O)OC(C)(C)C)[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BRZDUGZXGNCHQO-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.51, ALogP 2.99, HBA 7, HBD 2, PSA 122.24, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc(Br)ccc1-3
InChIKey: HISNBUNMDWGCPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 340.26, ALogP 5.63, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)c(=O)[nH]2)ccc1C
InChIKey: KFYHXPCEHZVDQU-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 579.06, ALogP 5.59, HBA 6, HBD 3, PSA 90.36, QED 0.29
Compound (SMILES): CCC1N=C(N)N=C(N)N1c1ccc(C)cc1
InChIKey: JVSPLIKLKSADIK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: GDLSUKNDTHWRCC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 378.56, ALogP 4.76, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@H]2CC(=O)N3[C@@H](c4cccnc4)SC[C@@H]23)c1
InChIKey: LQQDSMJCYIHUKL-STWLZBDKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.53, ALogP 3.91, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CCCN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC
InChIKey: BLCWDFQAJUMTGJ-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.43, ALogP 5.75, HBA 5, HBD 2, PSA 70.15, QED 0.36
Compound (SMILES): CCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: PJDCIIPPRINIGB-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.37, ALogP 4.97, HBA 5, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): Oc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: PPMPPMKWHZDSNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.43, ALogP 4.38, HBA 4, HBD 1, PSA 49.5, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3O
InChIKey: LFLYYRDPFASUIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 277.37, ALogP 4.36, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2cc(F)c3c(c21)C(O)c1cc(F)ccc1-3
InChIKey: MEHLHXPCWYKMSK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 4.63, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(CCl)c2)[nH]c1=O
InChIKey: CLFBNOQFXGDSCZ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.83, ALogP 2.75, HBA 5, HBD 2, PSA 76.12, QED 0.57
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3cccc(C(F)(F)F)c3)cc2)C1
InChIKey: CYORBGPGFWOAPN-IZZNHLLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.02, ALogP 5.64, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2C)cc1
InChIKey: VKYOSIISWISQAN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 217.28, ALogP 0.79, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): NCCCC1CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)SCCN(Cc3cccc4ccccc34)C(=O)C12
InChIKey: DPGNBBMMTWINDM-NDORLILTSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory concentration required for somatostatin 1 receptor in radioligand binding assay ([125I]Tyr11-SRIF)
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 554.76, ALogP 5.35, HBA 4, HBD 2, PSA 82.43, QED 0.32
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccc(Cl)cc3Cl)cc2)C1
InChIKey: BADTXYGFGWBMDW-UKILVPOCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake into rat synaptosomes by Serotonin transporter
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 544.91, ALogP 5.93, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): COCC(C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C(\C)[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C
InChIKey: JMXMEKJLQWJRHY-OBKZDOTMSA-N
Target: Actin, alpha skeletal muscle (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P68135
Assay: Induction of rabbit skeletal muscle actin depolymerization measured after 120 mins by fluorescence assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1076.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-QCNOEVLYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: DSYBQTPGBPZMKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCn1c2ccccc2c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XIEIFFBKPGJSCW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.41, ALogP 5.42, HBA 2, HBD 1, PSA 16.96, QED 0.63
Compound (SMILES): N#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: XTRTWLAGVWOKQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 345.45, ALogP 4.54, HBA 4, HBD 0, PSA 53.06, QED 0.68
Compound (SMILES): Brc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: SVVHWFKGOPNOLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.33, ALogP 5.44, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1cc[nH]n1
InChIKey: BSJOXPZITWSTQE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.54, ALogP 6.01, HBA 5, HBD 2, PSA 84.44, QED 0.31
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1cc(C(=O)O)[nH]n1
InChIKey: RFRUKNFJQPSBDV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.55, ALogP 5.71, HBA 6, HBD 3, PSA 121.74, QED 0.25
Compound (SMILES): NC1=NC(c2ccccc2)N(c2ccc(Br)cc2)C(N)=N1
InChIKey: KTIIBCZDEGUAEF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 344.22, ALogP 2.6, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): CC1CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3
InChIKey: ZZUIZHCKMHXMMD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 263.38, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CCCCn1c2ccccc2c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: GIYVQJUFCNEEDW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 318.46, ALogP 6.2, HBA 2, HBD 1, PSA 16.96, QED 0.61
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(CC#N)c2)[nH]c1=O
InChIKey: PMTTVNSNTYBVTM-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 342.4, ALogP 2.08, HBA 6, HBD 2, PSA 99.91, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@H]2CC(=O)N3[C@H](c4cccnc4)SC[C@@H]23)c1
InChIKey: LQQDSMJCYIHUKL-WATLYSKOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.53, ALogP 3.91, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: RFWGBQHWTRXYGR-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.52, ALogP 4.69, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C1(c2ccccc2)CCCCC1
InChIKey: QMNHUHKQSGXSPA-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.55, ALogP 4.66, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3OC(=O)C(F)(F)F
InChIKey: MIOXCNSKJLNGHT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 409.35, ALogP 5.75, HBA 3, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(Cl)c21)-c1ccccc1C3O
InChIKey: LFTFHMAAAIFIPU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 311.81, ALogP 5.01, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(C(C)=O)c2)[nH]c1=O
InChIKey: KHCVRPQPOCOGRG-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 345.4, ALogP 2.22, HBA 6, HBD 2, PSA 93.19, QED 0.57
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMCVJFCDPDUAPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 269-326
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Br)cc1C3Cc1ccccc1
InChIKey: FUINROAWUNBDCR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 7.41, HBA 1, HBD 1, PSA 12.03, QED 0.45
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)C(=O)c1cccc(OCc2ccsc2)c1
InChIKey: DHSRZCIYOWGXNT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.49, ALogP 5.47, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Br)cc1C3C
InChIKey: IBWSBFRDGVOTMF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.29, ALogP 6.19, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3(C)O
InChIKey: UMKJOSHCVCLMKI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.37, ALogP 4.81, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(C(C)O)c2)[nH]c1=O
InChIKey: HZUKJCLMSZYRJF-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.42, ALogP 2.07, HBA 6, HBD 3, PSA 96.35, QED 0.64
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(CO)c2)[nH]c1=O
InChIKey: SRMPLDJMBNIKJV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 1.51, HBA 6, HBD 3, PSA 96.35, QED 0.64
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ncc[nH]1
InChIKey: VSWAQUAOGPJGRX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 6.01, HBA 5, HBD 2, PSA 84.44, QED 0.31
Compound (SMILES): CCCC1N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: SCNQDTMQBLHLJC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 310.2, ALogP 2.02, HBA 5, HBD 2, PSA 80, QED 0.9
Compound (SMILES): NC1=NC(c2ccccc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: VNPFRENABXECQF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 299.77, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2OC(=O)N3[C@H](c4cccnc4)SC[C@@H]23)c1
InChIKey: PGJRJWITRNXVOG-WPYKKVEZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.5, ALogP 3.89, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): COc1ccc(C2CC3=Nc4ccc(Cl)cc4S(=O)(=O)C3=C(O)C2)cc1
InChIKey: MOOSTAQKGPOBQJ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 389.86, ALogP 4.56, HBA 5, HBD 1, PSA 75.96, QED 0.82
Compound (SMILES): O=S1(=O)C2=C(O)CC(c3ccccc3)CC2=Nc2ccc(Cl)cc21
InChIKey: YMOQMQBORYXSBF-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.83, ALogP 4.55, HBA 4, HBD 1, PSA 66.73, QED 0.81
Compound (SMILES): CC(C)C1N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: MQLILUAGVVAVMX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.2, ALogP 1.88, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: NXPNPFPVJPLLLG-JLHYYAGUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity for retinoic acid receptor RAR alpha in transcriptional activation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.5, ALogP 5.75, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1cc(F)cc(F)c1C3O
InChIKey: FHKNTLPINYLAFY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 313.35, ALogP 4.63, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MEAOSULJCSUBOP-QKDODKLFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.61, ALogP 2.65, HBA 6, HBD 7, PSA 185.29, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VBGTWNQDLZANTG-FENAZTFHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 673.78, ALogP 4.04, HBA 9, HBD 7, PSA 195.24, QED 0.05
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(C(C)Cl)c2)[nH]c1=O
InChIKey: TVNDMYVTQXXFGL-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.86, ALogP 3.32, HBA 5, HBD 2, PSA 76.12, QED 0.56
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(=O)O
InChIKey: RZMYRNXUXHABIC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 426.49, ALogP 5.32, HBA 5, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ccccn1
InChIKey: BRFPHZRJHAJJMA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.57, ALogP 6.68, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(CS)c2)[nH]c1=O
InChIKey: QNMYNLZNNUENNT-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 349.46, ALogP 2.45, HBA 6, HBD 3, PSA 76.12, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(N2CCc3cc(O)ccc3C2c2ccccc2)cc1)N1CCOCC1
InChIKey: AOQCXARLJLESBQ-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 440.54, ALogP 4.42, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Oc1ccc2c(c1)CCC(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: HMBSMLATJKWAHH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 414.55, ALogP 5.02, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NJLPYJKKKSBCSK-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 601.77, ALogP 8.44, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: LIVYNLRHJYRIKB-HZJYTTRNSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 599.75, ALogP 8.22, HBA 4, HBD 3, PSA 105.09, QED 0.07
Compound (SMILES): CCOC(=O)c1c(NCc2ccc3c(-c4nnn[nH]4)cc4ccccc4c(=O)c3c2)cc(C)nc1C
InChIKey: LRTRZLGGAOWDNL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 480.53, ALogP 4.33, HBA 8, HBD 2, PSA 122.75, QED 0.34
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(C)C
InChIKey: OZIQEFLVKCIGLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.41, ALogP 5.2, HBA 5, HBD 2, PSA 70.15, QED 0.48
Compound (SMILES): CC(C)N(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: INNDLQJCKYFJTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.36, ALogP 4.42, HBA 5, HBD 2, PSA 70.15, QED 0.56
Compound (SMILES): CCc1cc(OCc2ccc3c(-c4nnn[nH]4)cc4ccccc4c(=O)c3c2)c2nc(OC)ccc2n1
InChIKey: PUAVZJAYZRIZLH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 490.52, ALogP 4.63, HBA 8, HBD 1, PSA 115.77, QED 0.36
Compound (SMILES): FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCN2)cc(C(F)(F)F)c1
InChIKey: HOJXDVPSQSRWNU-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for human NK1 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.37, ALogP 5.52, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1ccc(Br)c(C=O)c1O
InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 231.04, ALogP 1.98, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): C[S+]([O-])c1ccccc1CSc1ncc(-c2ccc(F)cc2)c(-c2ccncc2)n1
InChIKey: VIGHOCFNNZKRLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK by non-radioactive immunosorbent assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 435.55, ALogP 5.37, HBA 5, HBD 0, PSA 61.73, QED 0.23
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(O)c1ccccc1
InChIKey: MLRMWYVTBABRJB-IQCRSTAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.53, ALogP 4.57, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1Cc1cccs1
InChIKey: UWMDNLJXWAKDBP-MCOCGALXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 339.5, ALogP 4.71, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1Cc1ccco1
InChIKey: SQBKFFDFHSLEKG-MCOCGALXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 323.44, ALogP 4.24, HBA 3, HBD 1, PSA 36.61, QED 0.9
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc([N+](=O)[O-])c(F)cc1-3
InChIKey: OZWYSRUDBXCHMT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 3331 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.36, ALogP 4.91, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1c(F)cccc1-3
InChIKey: DQOHITXSZLLWAT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.36, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nnn[nH]1
InChIKey: WGSANBSCNIOVJF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 480.48, ALogP 4.39, HBA 8, HBD 2, PSA 128.04, QED 0.36
Compound (SMILES): CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(-c3nnn[nH]3)cc3ccccc3c(=O)c2c1
InChIKey: ZRNTZASSCRYQEQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.94, ALogP 4.59, HBA 7, HBD 1, PSA 106.42, QED 0.35
Compound (SMILES): OC1=C2Sc3cc(Cl)ccc3N=C2CC(c2ccc(Cl)cc2Cl)C1
InChIKey: VLNAFWWVPDPINZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.73, ALogP 7.17, HBA 3, HBD 1, PSA 32.59, QED 0.55
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: IBTVWQOYCRXIFM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 520.7, ALogP 5.16, HBA 5, HBD 1, PSA 70.08, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: FFWJMJCDPFQUJT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 528.67, ALogP 5.36, HBA 5, HBD 1, PSA 70.08, QED 0.35
Compound (SMILES): CCOC(=O)C(=CC=C(C(=O)OCC)N(C)C)Sc1ccccc1
InChIKey: VUOUYSYRFMCPBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.45, ALogP 3.23, HBA 6, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCCN2)cc(C(F)(F)F)c1
InChIKey: SDAQMMFVBYMJDD-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.39, ALogP 5.91, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(oc4ccccc43)c21
InChIKey: ODCOFTJGVUCRGA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 263.34, ALogP 5.19, HBA 2, HBD 1, PSA 25.17, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2cc(F)c3c(c21)Cc1cc(F)ccc1-3
InChIKey: YQCQOEFFZHSJQQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 5685 nM (pChEMBL 5.25)
Descriptors: MW 297.35, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): NC1=NCN(c2ccccc2)C(N)=N1
InChIKey: RLKGBZALMDTISP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 189.22, ALogP 0.09, HBA 5, HBD 2, PSA 80, QED 0.66
Compound (SMILES): Cc1cc(C)c2nc(C3CC3)n(Cc3ccc4c(-c5nnn[nH]5)cc5ccccc5c(=O)c4c3)c2n1
InChIKey: YWKUKFDZXDRJAH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 473.54, ALogP 4.82, HBA 7, HBD 1, PSA 102.24, QED 0.39
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)[C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)cc2)C1
InChIKey: SEIQXEMHCYOXBR-GASGPIRDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)
Measurement: Ki = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 607.63, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): COc1cccc(C2CC3=Nc4ccc(F)cc4SC3=C(O)C2)c1
InChIKey: MTGSKLQPUFXFOL-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.41, ALogP 5.36, HBA 4, HBD 1, PSA 41.82, QED 0.8
Compound (SMILES): OC1=C2Sc3cc(F)ccc3N=C2CC(c2ccccc2)C1
InChIKey: GTGNKSQLSHZJEC-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.38, ALogP 5.35, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): CC1(C)CC2=Nc3ccc(F)cc3SC2=C(O)C1
InChIKey: RDFZFYNCLCPMCL-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 263.34, ALogP 4.59, HBA 3, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIKey: OEBYYLYOQUNAQJ-KCBRQBPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.6, ALogP 4.55, HBA 3, HBD 3, PSA 75.35, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: OEVPCWZBGFRZNA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 528.67, ALogP 5.36, HBA 5, HBD 1, PSA 70.08, QED 0.35
Compound (SMILES): CCO/C(O)=C(/C=CC(=O)C(=O)c1ccccc1)Sc1ccccc1
InChIKey: FVPFRYPPVJMFJY-RBYBPLLVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.43, ALogP 4.55, HBA 5, HBD 1, PSA 63.6, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: QJBNZULODBFWMG-MHZLTWQESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 503.6, ALogP 5.47, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): OC1=C2Sc3cc(Cl)ccc3N=C2CC(c2ccc(Cl)cc2)C1
InChIKey: AJKWYZPUXPKHPZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.28, ALogP 6.52, HBA 3, HBD 1, PSA 32.59, QED 0.63
Compound (SMILES): CC1(C)CC2=Nc3ccc(F)cc3S(=O)(=O)C2=C(O)C1
InChIKey: YLNPBVASXNVOGN-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 3.28, HBA 4, HBD 1, PSA 66.73, QED 0.8
Compound (SMILES): O=S1(=O)C2=C(O)CC(c3ccc(Cl)cc3)CC2=Nc2ccc(F)cc21
InChIKey: BIECQVKNKYITLA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.82, ALogP 4.69, HBA 4, HBD 1, PSA 66.73, QED 0.78
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1)C(C)(C)C
InChIKey: HGAWDGAIKZLXDU-RXUSZAQGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested in vitro for binding affinity against human renin at pH 7.2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.69, ALogP 5.21, HBA 3, HBD 3, PSA 75.35, QED 0.42
Compound (SMILES): C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: YUCOGNZKLOYCGL-CPEVGGJCSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.48, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)CCN(Cc1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: GYKURIAKKZGNMS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 428.58, ALogP 5.01, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
InChIKey: GUGSOYHTFXNBRW-RRFJBIMHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renal renin at pH 7
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.5, ALogP 0.73, HBA 5, HBD 4, PSA 112.65, QED 0.44
Compound (SMILES): Cc1cc(O)cc2c1S[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: ATTRNIIVHKTCGI-IAPPQJPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): c1ccc(CN2CCC(CCc3n[nH]c4ccccc34)CC2)cc1
InChIKey: NPZKLBFCTYVTBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.45, ALogP 4.41, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): c1ccc(CN2CCC(CCc3ncnc4ccccc34)CC2)cc1
InChIKey: ZJCILDCILOKWCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 331.46, ALogP 4.47, HBA 3, HBD 0, PSA 29.02, QED 0.69