lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: BPEDKFQPKCKGGB-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.44, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): OCC/N=C(\S)Nc1cc(Cl)cc(Cl)c1
InChIKey: QNVVBTYPIVOFFV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.17, ALogP 2.68, HBA 2, HBD 3, PSA 44.62, QED 0.45
Compound (SMILES): CN(C)CCCc1c[nH]c2ccccc12
InChIKey: QHNWPRMHGXRBAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 202.3, ALogP 2.66, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CCOc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: MISMUHPXQCTXEA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.44, ALogP 4.3, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: ZDTBDVCOJQNUOM-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 449.57, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): Cc1ccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1
InChIKey: LVJTXMTXRMXPJL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.52, ALogP 5.88, HBA 4, HBD 0, PSA 50.84, QED 0.4
Compound (SMILES): C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UZOOIPXOYYJULJ-RHLLTPQKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2c(C)nc(C3CCCC3)n2n1
InChIKey: HDOMITVZYCSMIG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.41, ALogP 3.86, HBA 6, HBD 1, PSA 72.54, QED 0.78
Compound (SMILES): CCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: YEHJVFWSCPFIAC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(OC(F)(F)F)c2)c2cncn2C)ccc1C#N
InChIKey: HGMDIDCBRYDRLI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 477.49, ALogP 6.47, HBA 5, HBD 0, PSA 60.07, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(I)c2)c2cncn2C)ccc1C#N
InChIKey: LFFSUIJNFZPRED-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.39, ALogP 6.18, HBA 4, HBD 0, PSA 50.84, QED 0.29
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(S(C)(=O)=O)cc2)c2cncn2C)ccc1C#N
InChIKey: ZRQMMBPVZTZNQJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.58, ALogP 4.98, HBA 6, HBD 0, PSA 84.98, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)NCCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: OYCSNPVAHUDHHP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 551.69, ALogP 4.73, HBA 5, HBD 3, PSA 105.12, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccccc3F)ccc2n1Cc1ccccc1
InChIKey: MRSUWPQFCWJPFL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 537.66, ALogP 4.34, HBA 5, HBD 3, PSA 105.12, QED 0.3
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2ncn(C3CCCC3)c2n1
InChIKey: QMMVRSQAVADTQB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.38, ALogP 3.71, HBA 6, HBD 1, PSA 73.06, QED 0.79
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(Cl)cc4)ccc3N2CCC1=O
InChIKey: UJRIRIMLQFLOAN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.83, ALogP 4.56, HBA 4, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(F)cc4)ccc3N2CCC1=O
InChIKey: FALGKTJUEOJLQJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 351.38, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C(C)C)cc2)c2cncn2C)ccc1C#N
InChIKey: WDWQTILKTDXQON-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.57, ALogP 6.7, HBA 4, HBD 0, PSA 50.84, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2F)c2cncn2C)ccc1C#N
InChIKey: RLIIWRZWVOMLOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.48, ALogP 5.71, HBA 4, HBD 0, PSA 50.84, QED 0.41
Compound (SMILES): [O-][S+](CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: ZNUGMJXPFXMIRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.46, ALogP 4.04, HBA 5, HBD 0, PSA 74.87, QED 0.43
Compound (SMILES): CCCc1nc(C)n2c(O)nc(-c3ccccc3OCC)nc12
InChIKey: SLLWQPUNKSEVKT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.37, ALogP 3.16, HBA 6, HBD 1, PSA 72.54, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: YHPXUPMIWAWXCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.56, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(F)ccc1C2)c1ccc(Cl)s1
InChIKey: WXZPJLSSIKLDLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.91, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=S(=O)(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: GHZCMFUCRFWECW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 371.46, ALogP 3.71, HBA 6, HBD 0, PSA 85.95, QED 0.53
Compound (SMILES): CC(C)[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: YMMHAHMATMOTRF-PWUSVURUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 491.65, ALogP 6.42, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)CCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: MGVPQHZGCWECKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 536.67, ALogP 4.94, HBA 5, HBD 2, PSA 93.09, QED 0.3
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: SRQAGRRGQDGCLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)C(=O)[C@@]5(OC)C(=O)O[C@]4(CC[C@@]2(C)O3)C5(C)C)cc1
InChIKey: AOFMVUCAUSHJLI-RKFAPSRVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase activity
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.54, ALogP 2.83, HBA 9, HBD 1, PSA 121.5, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccc(Cl)cc1
InChIKey: LNEQSINHSHRPJR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): C[C@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: TXYRLWYXGWLWIJ-BLIZRMSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: RNRCQICMAYSEFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.5, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JSKRBVNGOUHWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.08, ALogP 3.91, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(C(F)(F)F)cc1
InChIKey: HOFKPENNKVTRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.45, ALogP 4.18, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCN2CCOCC2)cc1
InChIKey: UQEJARNTNMDACO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.43, ALogP 0.77, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC[S+]([O-])c1ncc(-c2ccco2)o1
InChIKey: WCESFWGIPQCTIR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.63, ALogP 7.69, HBA 4, HBD 0, PSA 62.23, QED 0.15
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2c(C)nc(C3CCCC3)n2n1
InChIKey: HGDYRQQUYCUFTK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 500.63, ALogP 2.8, HBA 9, HBD 1, PSA 113.16, QED 0.55
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-c2cnccn2)c1
InChIKey: SRDZBCSIQDVOKY-FEAKQIBJSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 cells expressing cloned mouse KCNQ2 channel at -40 mV
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 347.39, ALogP 4.17, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nnn(C3CCCC3)c2n1
InChIKey: DDKCZVDGSHWYON-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.37, ALogP 3.11, HBA 7, HBD 1, PSA 85.95, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccccn1
InChIKey: ZPUMGYOKBMEWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nnc(C3CCCC3)n2n1
InChIKey: UVAAJAILHVKCCR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.37, ALogP 2.95, HBA 7, HBD 1, PSA 85.43, QED 0.79
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(F)ccc1C2)c1ccccc1
InChIKey: JKETUMKQLRSDFG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CC1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: FAZOEMRTBCXQLO-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CCCn1nnc2c(O)nc(-c3ccccc3OCC)nc21
InChIKey: QYXYERSXWNDORY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 299.33, ALogP 2.4, HBA 7, HBD 1, PSA 85.95, QED 0.78
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: PAOADJVVXPZLFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.61, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)C=CC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: XRDDKPLRULFDQK-YYGZZXRFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.53, ALogP 3.44, HBA 7, HBD 2, PSA 106.2, QED 0.7
Compound (SMILES): CCCn1cnc2c(O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21
InChIKey: GTUICDWLBSULGR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.56, ALogP 1.94, HBA 9, HBD 1, PSA 113.68, QED 0.57
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1Cl)c1ccc2c(c1)OCO2
InChIKey: FVULDXTVYUQILH-CRALRDPISA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 cells expressing cloned mouse KCNQ2 channel at -40 mV
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.78, ALogP 3.96, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Br)cc3)CC2)CC1
InChIKey: JRCIEMCHEDOLEU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 485.47, ALogP 4.95, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BRINYKVTOUEAPK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.11, ALogP 4.3, HBA 5, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-n2cncn2)c1
InChIKey: KPXTWHYAWJDFLL-HBWSCVEGSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 cells expressing cloned mouse KCNQ2 channel at -40 mV
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.37, ALogP 3.3, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: FVOPVLMOSPEWJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 326.42, ALogP -0.09, HBA 5, HBD 2, PSA 95.74, QED 0.79
Compound (SMILES): CCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: ASBCHZXIXQYRRH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.4, ALogP 2.12, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: RXNKZDVMZSFLFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 293.43, ALogP 2.51, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN2CCOCC2)s1
InChIKey: CEVFZHVZMHZPRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 307.36, ALogP -1.54, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): CC1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: YPZSGGRHSBFMRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 319.41, ALogP -0.14, HBA 7, HBD 2, PSA 118.28, QED 0.75
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1c(F)cccc1C2)c1ccc(Cl)s1
InChIKey: YTBSSZLYKCFJCT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.91, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: LRAJHSGWEBRKIH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 3.2, HBA 5, HBD 2, PSA 90.01, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(Cl)cc3Cl)ccc2n1Cc1ccccc1
InChIKey: WWFSEKYXWVUKSB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 588.56, ALogP 5.51, HBA 5, HBD 3, PSA 105.12, QED 0.24
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccccc1
InChIKey: XYPDHCSPIWHGSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.45, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccccc1F
InChIKey: RQGIGJUEVCRXJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1
InChIKey: IKDPHCOJIWPJEY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.03, ALogP 4.52, HBA 5, HBD 2, PSA 88.16, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)CCC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: ARZWKYJFXLHKCZ-YYGZZXRFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 468.55, ALogP 3.66, HBA 7, HBD 2, PSA 106.2, QED 0.69
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(Cl)ccc1C2)c1ccc(Cl)s1
InChIKey: VTWUFVAKJVRFNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1cccc(Cl)c1
InChIKey: AMBNQJOUORUGOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(C)CCCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: ICMGZHSYWRQGOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.64, ALogP 4.92, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: QUAXYWWCJLRJOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.08, ALogP 3.14, HBA 6, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCOCC2)cc1
InChIKey: XUMGJDGDGUQHLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 313.38, ALogP -0.01, HBA 5, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: TWKVITUONQBAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.52, ALogP 1.48, HBA 5, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): CCCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: SEHXOVIJDAJEGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.46, ALogP 2.9, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-c2ccc(F)nc2)c1
InChIKey: UZXOICNXSPXWIT-PABFRNLHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 cells expressing cloned mouse KCNQ2 channel at -40 mV
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.39, ALogP 4.92, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN2CCN(Cc3ccccc3)CC2)s1
InChIKey: HYKBWCOBEOHSMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 396.5, ALogP -0.06, HBA 8, HBD 2, PSA 121.52, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: JHXPEEIJZNPINP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 538.65, ALogP 4.77, HBA 6, HBD 2, PSA 102.32, QED 0.32
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-n2cccn2)c1
InChIKey: MKDAVKXVUHAHLI-NKSUMMKUSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 cells expressing cloned mouse KCNQ2 channel at -40 mV
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.38, ALogP 3.9, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cccc(F)c1
InChIKey: PGSBVVMYOINGNS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCCCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: AECLXLSLLCUDPF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.49, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: OXYNBUUUJHYSBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.63, ALogP 4.73, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CN1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: BXZSQERBAIEVJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 320.4, ALogP -1.63, HBA 8, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1c(Cl)cccc1C2)c1ccc(Cl)s1
InChIKey: RUNIZNWDLDTNRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: KCEFPNCBGLZQJB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.46, ALogP 2.74, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3c(c2)nc(CCNC(=O)NC(C)(C)C)n3Cc2ccccc2)cc1
InChIKey: RSUHQYDTZUCNTK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.7, ALogP 4.21, HBA 6, HBD 3, PSA 114.35, QED 0.27
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: KOWMJRJXZMEZLD-HCIHMXRSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of PPARbeta-LBD (unknown origin) assessed as fluorescein-labeled coactivator C33 recruitment by TR-FRET assay
Measurement: EC50 = 18110 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.44, ALogP 3.21, HBA 8, HBD 2, PSA 95.84, QED 0.74
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(F)cc1
InChIKey: SJQFWIHYQZHNGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2onc(C3CCCC3)c2n1
InChIKey: GOESVWYTXYEMCF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.37, ALogP 4.05, HBA 6, HBD 1, PSA 81.27, QED 0.78
Compound (SMILES): COC1=CC(=O)[C@]2(C)[C@]3(O)Cc4c(cc(-c5cc(OC)c(OC)c(OC)c5)oc4=O)O[C@]3(C)CC[C@]2(O)C1(C)C
InChIKey: AENKBRFCOPMCEQ-RYTSNQFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase activity
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 556.61, ALogP 3.43, HBA 10, HBD 2, PSA 133.89, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccccc1Cl
InChIKey: GSOAWTOOTYUQSP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-c2ccccn2)c1
InChIKey: NAPZKYRFTSRSPC-DBTPVHCXSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 cells expressing cloned mouse KCNQ2 channel at -40 mV
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.41, ALogP 4.78, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CCCn1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc21
InChIKey: UWBFTQAECJJIIO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.37, ALogP 2.9, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): COCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: MGSKCMAFXTVVHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.53, ALogP 2.74, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: YDJACBDTHCTAMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.1, ALogP 4.15, HBA 5, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: JXKWIINSAIDBMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 325.43, ALogP 1.39, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: GYMZSAGPGBSTDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.53, ALogP 2.62, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): CN1CCN(CCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: YIITVSJYXKOOBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.43, ALogP -1.24, HBA 8, HBD 2, PSA 121.52, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: NJNIRCPBSKTHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WSYRXWXFGAQLLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.88, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(C)(C)CC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: JOVBZGLMNXAXTG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 536.67, ALogP 4.8, HBA 5, HBD 2, PSA 93.09, QED 0.3
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(-n2cccn2)c1
InChIKey: SWFAVHKZUYCOJU-PCUGXKRQSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 cells expressing cloned mouse KCNQ2 channel at -40 mV
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.39, ALogP 3.76, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1cccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)c1
InChIKey: DCXSADYXZSCRSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cccs1
InChIKey: IFPBWXNUXWIDSN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.48, ALogP 3.22, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(O)ccc1C2)c1ccc(Cl)s1
InChIKey: KYRRKJFDQDGKJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.92, ALogP 3.58, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCc1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: UXSIKYQTNHPCAO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.5, ALogP 3.72, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: IUKGSTWXUDSCOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.57, ALogP 4.41, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: UDAWXCPADPCVBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 476.6, ALogP 4.91, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RSIJFBWODLEWFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.89, ALogP 5.59, HBA 4, HBD 1, PSA 68.53, QED 0.45
Compound (SMILES): CC(C)(COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: ZTMDXFVSRFQNLX-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cocn2)o1
InChIKey: ZLUVMRAYRURAEL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.56, ALogP 7.55, HBA 5, HBD 0, PSA 69.13, QED 0.16
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2c(C)nc(C)n2n1
InChIKey: IJCQPYVFQIZZSO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.32, ALogP 2.51, HBA 6, HBD 1, PSA 72.54, QED 0.8
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: UBWCFTVMEDMMPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.12, ALogP 3.06, HBA 6, HBD 2, PSA 81.75, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1
InChIKey: ZKUIDNFBWWVULC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 299.35, ALogP -0.4, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CCOc1ccccc1-c1nc(O)n2c(C)nc(C3CCCC3)c2n1
InChIKey: JNCDDLGHNVKJQJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.41, ALogP 3.86, HBA 6, HBD 1, PSA 72.54, QED 0.78
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cc(Cl)c(Cl)s1
InChIKey: ZTUUNTGQZJTSDK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=S(=O)(CCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: DMIYXXXUFQDFEF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 357.44, ALogP 3.32, HBA 6, HBD 0, PSA 85.95, QED 0.57
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(C1CC1)n2Cc1ccccc1
InChIKey: HDRGXDCWQGZPJQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.52, ALogP 4.58, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: OFYFKYBPGCROQN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.45, ALogP 3.07, HBA 4, HBD 1, PSA 89.31, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(Cl)cc1
InChIKey: SFQFCLCHGLZBPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.89, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)OCc1ccccc1
InChIKey: SWVXQUCEXDXWHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.07, ALogP 5.62, HBA 5, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: YMMHAHMATMOTRF-MXUAVAHLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.65, ALogP 6.42, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2ncn(C3CC3)c2n1
InChIKey: JLVYUNCWJCTICJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.33, ALogP 2.93, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccncc1
InChIKey: ZPTFWAOJOHQVHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)CCC(=O)OC(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: DSOGYBQXIUXXBY-YYGZZXRFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.55, ALogP 3.39, HBA 8, HBD 2, PSA 115.43, QED 0.62