lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2ccccc2)cc1Cl
InChIKey: BZWMYDJJDBFAPE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 204.66, ALogP 3.71, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): Cc1cc(O)ccc1-c1ccccc1
InChIKey: BHUODJHOUAFKAS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 184.24, ALogP 3.37, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): Oc1ccc(-c2cccc(F)c2)cc1
InChIKey: FJMDMKNUDRMOCB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 188.2, ALogP 3.2, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): O[C@H](CCN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: GAKAYJNKCDLKCE-HZFUHODCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.59, ALogP 5.23, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: VFKHECGAEJNAMV-HXOWADHMSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant SAHH
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): O[C@@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: FESQDZTUIIZPPV-QKDODKLFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.57, ALogP 4.84, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: FESQDZTUIIZPPV-GMQQYTKMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.57, ALogP 4.84, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): CN(C)C(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: GXHITOPMFSLORI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 568.1, ALogP 3.28, HBA 7, HBD 0, PSA 95.3, QED 0.34
Compound (SMILES): CC(O)c1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: DLWPSFJDHKUZTE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527.05, ALogP 3.71, HBA 7, HBD 1, PSA 95.22, QED 0.41
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1
InChIKey: DZFBYHUKZSRPHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.8, ALogP 4.69, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC
InChIKey: XGWSRLSPWIEMLQ-YTFOTSKYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin-B using Z-Arg-Arg AMC as substrate by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.47, ALogP -0.03, HBA 6, HBD 2, PSA 117.34, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FFPHAWVFZQFOJA-JCWFFFCVSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)nc2n(CC)c1=O
InChIKey: HEHWDTREEVPBPD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.92, ALogP 2.93, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)nc2n(CC)c1=O
InChIKey: WAOQRZQZZCJCEO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 480.92, ALogP 2.93, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)nc2n(CC)c1=O
InChIKey: QWEXAHRQNWDFGL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.47, ALogP 3.3, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O
InChIKey: WOKQQQHPTQJHRF-LAHCRNKXSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant SAHH
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 250.26, ALogP -1.6, HBA 8, HBD 4, PSA 136.1, QED 0.48
Compound (SMILES): O[C@@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OWLHXXQEBCXCEF-QKDODKLFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.58, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OWLHXXQEBCXCEF-GMQQYTKMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 412.58, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1
InChIKey: WRZZCPUVRXRVCC-IARZGTGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.6, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1
InChIKey: WRZZCPUVRXRVCC-KCHLEUMXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.6, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): C=CNC#N
InChIKey: KHCDHZHDHPXIHE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Inhibition of MKK3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 68.08, ALogP 0.2, HBA 2, HBD 1, PSA 35.82, QED 0.35
Compound (SMILES): CC(C)(O)c1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: NEZJAAGECNDLMG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.07, ALogP 3.88, HBA 7, HBD 1, PSA 95.22, QED 0.4
Compound (SMILES): CCOC(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: NQBUQHYGUYXRCP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 569.08, ALogP 3.76, HBA 8, HBD 0, PSA 101.29, QED 0.3
Compound (SMILES): CN(C)c1ncnc2nc[nH]c12
InChIKey: BVIAOQMSVZHOJM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 163.18, ALogP 0.42, HBA 4, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: PUHSTRUGLOAIJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccc(Br)cc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: QEJFGURHLXWELC-RPWUZVMVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 559.48, ALogP 4.82, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc[n+]([O-])c4)c3)nc2n(CC)c1=O
InChIKey: GPRBBXMEYKJGLL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.4, ALogP 0.8, HBA 8, HBD 1, PSA 117.44, QED 0.41
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
InChIKey: XCXPBKCUKHGLIE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.42, ALogP 2.83, HBA 8, HBD 1, PSA 103.39, QED 0.51
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
InChIKey: OQUMIZKQRHEKML-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.41, ALogP 2.58, HBA 8, HBD 1, PSA 103.39, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc2n(CC)c1=O
InChIKey: NEWRGCNLXGPNIV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC1C(c3cnc[nH]3)C21
InChIKey: SVYVZZUTGJVKNX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.31, ALogP 2.86, HBA 2, HBD 1, PSA 37.91, QED 0.88
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)Cc1ccccc1
InChIKey: YKFRXVGLZNKBAS-GSDHBNRESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 400.57, ALogP 4.13, HBA 3, HBD 3, PSA 44.29, QED 0.53
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccc(F)cc2)NC1)c1ccc(F)cc1
InChIKey: LZVBSBWZUPYVCY-FVNVNRQCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in DAT in rat striatum
Measurement: Ki = 3117 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.52, ALogP 4.54, HBA 3, HBD 3, PSA 44.29, QED 0.52
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)Cc1ccccc1
InChIKey: YKFRXVGLZNKBAS-NXCFDTQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.57, ALogP 4.13, HBA 3, HBD 3, PSA 44.29, QED 0.53
Compound (SMILES): Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1
InChIKey: VPVLEBIVXZSOMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.34, ALogP 3.71, HBA 5, HBD 3, PSA 97.05, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C=C2C(=O)C=CC2=O)cc(C(C)(C)C)c1O
InChIKey: VUEUMQIBGLKJJD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.41, ALogP 4.08, HBA 3, HBD 1, PSA 54.37, QED 0.63
Compound (SMILES): Cc1cc(C=C2C(=O)C=CC2=O)cc(C)c1O
InChIKey: YHWRISYBKMXSGJ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2 kinase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 228.25, ALogP 2.1, HBA 3, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1
InChIKey: QHZPAZKNNHHWFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.02, ALogP 3.15, HBA 7, HBD 1, PSA 95.22, QED 0.43
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(O)c1c(F)cccc1F
InChIKey: JYXXUTRJQLQXSJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.38, ALogP 1.07, HBA 8, HBD 4, PSA 149.15, QED 0.5
Compound (SMILES): CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
InChIKey: LCFVJGUPQDGYKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.42, ALogP 3.57, HBA 4, HBD 0, PSA 43.52, QED 0.69
Compound (SMILES): CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IBQMHBGFMLHHLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 395.54, ALogP 4.55, HBA 6, HBD 0, PSA 57.23, QED 0.32
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: PUAVTDKYTXNVBU-OIDHKYIRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 757.84, ALogP 8.28, HBA 11, HBD 0, PSA 122.07, QED 0.07
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4cccc(C)n4)C(=O)CCc4ccccc4)cc32)cc1
InChIKey: OZIVHWHJMJVZCH-XIFFEERXSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 567.76, ALogP 6.47, HBA 4, HBD 1, PSA 79.37, QED 0.24
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C)nc4)c3)nc2n(CC)c1=O
InChIKey: MPYADSNISZPEDK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.42, ALogP 1.87, HBA 8, HBD 1, PSA 103.39, QED 0.57
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccn4)c3)nc2n(CC)c1=O
InChIKey: VNLLBUNHJAEHBK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 365.4, ALogP 1.56, HBA 8, HBD 1, PSA 103.39, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4cccnc4)c3)nc2n(CC)c1=O
InChIKey: ODPMHVSWDDFIKK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.4, ALogP 1.56, HBA 8, HBD 1, PSA 103.39, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: CKSDYJASHNGOOS-BPZBRDJSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 677.84, ALogP 4.54, HBA 12, HBD 5, PSA 186.07, QED 0.13
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-WCIBSUBMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to Clk1 assessed as dissociation constant
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1
InChIKey: RRJORRWIIOPMFS-SDHOMARFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in DAT in rat striatum
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 404.53, ALogP 4.4, HBA 3, HBD 3, PSA 44.29, QED 0.55
Compound (SMILES): COc1ccc(CN2CCN3C[C@@H]2CC[C@H]3C(c2ccccc2)c2ccccc2)cc1
InChIKey: REYDHEVFSZYDKB-BDYUSTAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 412.58, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): N#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: NOWZYYMLAYACEW-DQEYMECFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2c(N2CCNCC2)nc2ccccc12
InChIKey: XBOLAXKZIMALDV-TVKQRKNISA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 471.61, ALogP 3.89, HBA 7, HBD 1, PSA 62.22, QED 0.34
Compound (SMILES): CCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: NCJYBWWRBAAWQA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 859.04, ALogP 7.72, HBA 9, HBD 2, PSA 163.66, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: GHFQWLNXJMUCGC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.61, ALogP 6.08, HBA 4, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: BZNMNTXHUCVGAS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.51, ALogP 5.43, HBA 4, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CC(=O)O.COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O
InChIKey: SCYZQBPDGMCDMY-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N2CCC(O)CC2)cc1
InChIKey: CJZCUTDJUNMIPM-QFIPXVFZSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.94, ALogP 3.15, HBA 4, HBD 3, PSA 94.66, QED 0.53
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: FTSCEGKYKXESFF-LXTVHRRPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1CCCCCC(=O)O
InChIKey: WKACPIQEGBUQPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.51, ALogP 4.32, HBA 6, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(C2CCCCC2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: AUZMMBWDROORIR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 861.09, ALogP 7.94, HBA 10, HBD 2, PSA 169.88, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(C2CC2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: XCIAYMWFRDRSHU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 819.01, ALogP 6.77, HBA 10, HBD 2, PSA 169.88, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)O)c(C(=O)O)c1
InChIKey: YEEMIESRUUNBBA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 903.09, ALogP 9.23, HBA 8, HBD 4, PSA 191.88, QED 0.03
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)C2OC2[C@@H]1O
InChIKey: ZHMWOVGZCINIHW-SPHYCDKFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 162.14, ALogP -2.79, HBA 5, HBD 4, PSA 93.45, QED 0.29
Compound (SMILES): CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: XUBJEDZHBUPBKL-ZDUSSCGKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.15, ALogP 4.24, HBA 3, HBD 1, PSA 28.4, QED 0.68
Compound (SMILES): Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
InChIKey: AKNQMEBLVAMSNZ-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.15, ALogP 2.48, HBA 5, HBD 0, PSA 49.17, QED 0.87
Compound (SMILES): OCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1
InChIKey: RLTOZUBSQJGNAU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 350.81, ALogP 1.51, HBA 8, HBD 3, PSA 95.43, QED 0.72
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCCCC(=O)O
InChIKey: NCNDUZOPVGJMHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.51, ALogP 4.42, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccccc2-c2ccccc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: NSXAKOFJIUXNBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 931.14, ALogP 9.4, HBA 10, HBD 2, PSA 169.88, QED 0.04
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCc1c[nH]c2ccccc12)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: HZAMOUWBRCQXIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 990.17, ALogP 9.55, HBA 10, HBD 3, PSA 185.67, QED 0.03
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O
InChIKey: DUODGSPKMMYJMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 486.57, ALogP 5.57, HBA 4, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)cc1Cl
InChIKey: MYUPFXPCYUISAG-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ADFNBTIKKFYADI-NRFANRHFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.92, ALogP 2.85, HBA 4, HBD 4, PSA 105.66, QED 0.49
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: OVTUNVFPRKDTNL-OQLLNIDSSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.35, ALogP 2.26, HBA 3, HBD 3, PSA 121.77, QED 0.33
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChIKey: IDINUJSAMVOPCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.53, ALogP -1.31, HBA 6, HBD 8, PSA 178.38, QED 0.07
Compound (SMILES): Cc1cccc(Nc2nc(NCCO)nc(N3CCOCC3)n2)c1
InChIKey: HWSDEDHTXCICDP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 330.39, ALogP 1.16, HBA 8, HBD 3, PSA 95.43, QED 0.73
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCc1ccccn1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SQVWGDQFYZVJKS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 952.12, ALogP 8.46, HBA 11, HBD 2, PSA 182.77, QED 0.03
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: LNDCWNDLTGXNLM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.95, ALogP 5.07, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIKey: FTFRZXFNZVCRSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.85, ALogP 3.46, HBA 7, HBD 2, PSA 78.86, QED 0.71
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc3ccccc3c2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: BYVRESDEQQLTCO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 905.1, ALogP 8.89, HBA 10, HBD 2, PSA 169.88, QED 0.04
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(Cc1ccccn1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: PQCNDCOGLVYQBB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 938.09, ALogP 8.42, HBA 11, HBD 2, PSA 182.77, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C3CCCCC3)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: PAIUIWKTTZGIDG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.65, ALogP 6.46, HBA 4, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JTWOMNBEOCYFNV-NFFDBFGFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.09, HBA 6, HBD 4, PSA 148.15, QED 0.45
Compound (SMILES): C=CCNc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: XPCGTGLUYKYDKX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Effect on recombinant wild-type glucocerebrosidase
Measurement: AC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.33, ALogP 0.47, HBA 7, HBD 3, PSA 86.2, QED 0.62
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)(C)C)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: MUGRIRJNICRSPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492.62, ALogP 5.71, HBA 4, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(C2CC2)NC(=O)N1CCCCCC(=O)O
InChIKey: SYYAHOXSWPBMBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.48, ALogP 3.45, HBA 4, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: OXKNPDBMCGNOGH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 900.04, ALogP 7.64, HBA 12, HBD 2, PSA 213.02, QED 0.03
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCc1ccccc1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: ZDCBYIOZGOJMPA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 951.13, ALogP 9.07, HBA 10, HBD 2, PSA 169.88, QED 0.03
Compound (SMILES): N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1
InChIKey: RCYPVQCPYKNSTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.46, ALogP 3.79, HBA 7, HBD 1, PSA 87.38, QED 0.55
Compound (SMILES): CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIKey: JFVZFKDSXNQEJW-CQSZACIVSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: PHENOSENSE assay: The PhenoSense report form includes drug resistance information for all of the approved nucleoside reverse transcriptase inhibitors (NRTIs), nonnucleoside reverse transcriptase inhibitors (NNRTIs), and protease inhibitors (PIs).
Measurement: IC50 = 6515 nM (pChEMBL 5.190000057220459)
Descriptors: MW 519.45, ALogP 3.04, HBA 15, HBD 1, PSA 185.44, QED 0.23
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: ZJUUWZCLOFXLEA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 889.49, ALogP 8.39, HBA 10, HBD 2, PSA 169.88, QED 0.05
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(Cc1ccccc1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: LKVJHZLFUOOUEG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 937.1, ALogP 9.02, HBA 10, HBD 2, PSA 169.88, QED 0.04
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: VOKGLVVIZQMQNF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.44, ALogP 3.42, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(C2CCCCC2)NC(=O)N1CCCCCC(=O)O
InChIKey: AOHHBKYILDOQJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.56, ALogP 4.62, HBA 4, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: IGYOTQOUZCVQGH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.42, ALogP 3.74, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): O=C(Nc1cccs1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UFVKRSFIZOEYGJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.89, ALogP 4.45, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CN(c1ccc(C(=O)Nc2cccs2)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZGFQBZJNUOODAM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 372.47, ALogP 3.83, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCOC)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SXKRSWLTCSZGJP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 905.06, ALogP 7.47, HBA 11, HBD 2, PSA 179.11, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2-c2ccccc2)NC(=O)N1CCCCCC(=O)O
InChIKey: PPRZLDGUFXDLBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.61, ALogP 6.08, HBA 4, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChIKey: PJSFRIWCGOHTNF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: LDECUSDQMXVUMP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 931.14, ALogP 9.4, HBA 10, HBD 2, PSA 169.88, QED 0.04
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)s1
InChIKey: MPDJPMXCUKNYCN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.5, ALogP 3.18, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)no1
InChIKey: RBQWPZZOSRJEKA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.42, ALogP 3.06, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCC1=CCCCC1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: URLNNUAPNUONFJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 955.16, ALogP 9.71, HBA 10, HBD 2, PSA 169.88, QED 0.03
Compound (SMILES): CCCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: KAKHSUSGOXHWSK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 332.43, ALogP 3.02, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CCOc1ccc(/C=C2/SC(=O)N(CCN)C2=O)cc1
InChIKey: NBJOUCGADPALIB-FMIVXFBMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.36, ALogP 2.08, HBA 5, HBD 1, PSA 72.63, QED 0.84