lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: ZXMWELALLBODEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.53, ALogP 4.2, HBA 5, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: BWDSKXFAOOVNIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.6, ALogP 4.77, HBA 5, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: AXJKUGBCLQDCSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 563.62, ALogP 5.16, HBA 5, HBD 2, PSA 77.57, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=O)nc1
InChIKey: WFTHXNNAGZEORJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 535.57, ALogP 3.91, HBA 5, HBD 2, PSA 91.56, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(NC2CC2)nc1
InChIKey: IZPFISNXGGICOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 548.61, ALogP 4.78, HBA 6, HBD 2, PSA 73.39, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc[nH]1
InChIKey: CFLRUOHDQABKBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.52, ALogP 4.14, HBA 4, HBD 2, PSA 64.26, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncn1C
InChIKey: CNDIRRPUJPHPNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.55, ALogP 4.15, HBA 5, HBD 1, PSA 53.4, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C)n1C
InChIKey: QXEFSNYWAXGMIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 509.58, ALogP 4.46, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
InChIKey: QQJXFTZFVZPYLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 538.57, ALogP 3.25, HBA 6, HBD 2, PSA 96.49, QED 0.49
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: NLILIZRMANYJEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 552.6, ALogP 3.51, HBA 6, HBD 2, PSA 82.5, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(=O)NCCO)n1C
InChIKey: XRDYVAXJJGPOKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc2C(F)(F)F)CC1
InChIKey: HHHCYGBOSKGTCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 582.63, ALogP 3.26, HBA 7, HBD 2, PSA 105.72, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
InChIKey: POEOLGFWKCXXLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 582.58, ALogP 2.7, HBA 7, HBD 3, PSA 133.79, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1
InChIKey: MLNZIBYCRWGHKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.59, ALogP 4.45, HBA 6, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): CC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)s1
InChIKey: GEKPWMXRJXBTKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.63, ALogP 4.83, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)n1-c1cnc2ccccc2c1
InChIKey: HZCNXMGYWVMCDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.37, ALogP 3.54, HBA 5, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Cc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1
InChIKey: JGWBLISHUBMWNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 318.41, ALogP 4.45, HBA 4, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): Cc1cc(-c2n[nH]c(=S)n2-c2cnc3ccccc3c2)ccn1
InChIKey: SQXGKHIWIOQBSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.39, ALogP 3.85, HBA 5, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): Fc1cnccc1-c1n[nH]c(=S)n1-c1ccc2ccccc2c1
InChIKey: DHNCPDAAQLFCGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 322.37, ALogP 4.28, HBA 4, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): S=c1[nH]nc(-c2ccnc(Br)c2)n1-c1ccc2ccccc2c1
InChIKey: PBENNVNCWMGDNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.27, ALogP 4.91, HBA 4, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)n1-c1ccc2ncccc2c1
InChIKey: LBFHENIQUZDDQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 305.37, ALogP 3.54, HBA 5, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Nc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1
InChIKey: LYGMDOBOTXREEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 319.39, ALogP 3.73, HBA 5, HBD 2, PSA 72.52, QED 0.55
Compound (SMILES): S=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: XIUOLJTWTRUVGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.54, ALogP 5.89, HBA 5, HBD 2, PSA 58.53, QED 0.42
Compound (SMILES): S=c1[nH]nc(-c2ccnc(NCC3CC3)c2)n1-c1ccc2ccccc2c1
InChIKey: KDXIUKJSJIVWEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.49, ALogP 4.97, HBA 5, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): FC(F)(F)c1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: GLJSXAABSWJMQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.31, ALogP 4.5, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): c1ccc2cc(-n3cnnc3-c3ccncc3)ccc2c1
InChIKey: GGWAOOWYPMJNDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: VXLMULPZNRPIGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-n3nnnc3-c3ccncc3)ccc2c1
InChIKey: FIRFEZGHWSFFGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Clc1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: FAWRPRQGLZZDPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): N/N=c1\[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: JKYHDSFWUDAGSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 302.34, ALogP 2.19, HBA 5, HBD 2, PSA 84.88, QED 0.44
Compound (SMILES): Clc1nnn(-c2ccncc2)c1-c1ccc2ccccc2c1
InChIKey: YNZMOHOWKCZJJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3cnnn3-c3ccncc3)ccc2c1
InChIKey: HDRATJLMZLLEKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3ccnn3-c3ccncc3)ccc2c1
InChIKey: ARZYOUBGUUXNBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2cc(-n3nccc3-c3ccncc3)ccc2c1
InChIKey: XOKWABHONZKNCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2cc(-c3nnnn3-c3ccncc3)ccc2c1
InChIKey: UBAIOVJSAMIEER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): c1ccc2cc(-n3ccnc3-c3ccncc3)ccc2c1
InChIKey: QDRXGPKEZPUUTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CN(C)CC(C)(C)c1cccc(OC(=O)NCCCCN2CCOCC2)c1
InChIKey: ZVFOYXYQFFWDEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.53, ALogP 2.73, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): C1=Cc2ccccc2N(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21
InChIKey: RTRVNRAJNZQPRH-FCHUYYIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.5, ALogP 5.57, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1C2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: WVOUDCCPOUYBDE-LAUBAEHRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.54, ALogP 5.94, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C1=Cc2ccccc2C(=C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21
InChIKey: ZKCPMBXUVKYKAT-SQJMNOBHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.5, ALogP 5.87, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): c1ccc(N(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIKey: GQZLJCJJYGIQOK-SIKLNZKXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 320.48, ALogP 5.09, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): c1ccc(C(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIKey: HOCOGSQQTMYEBM-JTHBVZDNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 319.49, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc21.Cl
InChIKey: OMZUZRPGDRFFGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.47, ALogP 4.55, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(CCCSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIKey: IPAWGXJELFQQHQ-LEWJYISDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 452.69, ALogP 6.59, HBA 4, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): O=C(CCCCSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIKey: OJJNBKOHBHOLSV-FCHUYYIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.72, ALogP 6.98, HBA 4, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NC[C@@H]3CCCN4CCCC[C@H]34)c2c1
InChIKey: WDOZYYCIYOXKKX-QMHKHESXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 409.96, ALogP 5.73, HBA 4, HBD 1, PSA 37.39, QED 0.56
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCSC[C@@H]3CCCN4CCCC[C@H]34)c2c1
InChIKey: XNSCYIBQQMVLBX-AVRWGWEMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.08, ALogP 6.46, HBA 5, HBD 1, PSA 37.39, QED 0.32
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCSC[C@@H]3CCCN4CCCC[C@H]34)c2c1
InChIKey: HMKAKDYSOOVYMW-AFMDSPMNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 484.11, ALogP 6.85, HBA 5, HBD 1, PSA 37.39, QED 0.28
Compound (SMILES): O=c1ccc2cc(OCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIKey: QAFZMKUORVASTD-AZUAARDMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 387.55, ALogP 4.56, HBA 5, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): O=c1ccc2cc(OCCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIKey: MBPONPFXNKHUNF-PZJWPPBQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 401.57, ALogP 4.95, HBA 5, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): O=c1ccc2cc(OCCCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIKey: LARFNKKVRTVWOE-RBBKRZOGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 415.6, ALogP 5.34, HBA 5, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccccc12
InChIKey: LNOWKAKOWCRFFS-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human erythrocyte CuZn-SOD by NBT dye based spectrophotometry
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 395.48, ALogP 4.2, HBA 6, HBD 0, PSA 66.69, QED 0.36
Compound (SMILES): O=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1)c1csc2ccccc12
InChIKey: QUZXJJNRZJWDOO-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from of SERT in rat midbrain homogenates after 5 mins by scintillation counting
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 463.48, ALogP 5.27, HBA 6, HBD 1, PSA 75.48, QED 0.29
Compound (SMILES): N#Cc1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIKey: KWVWKSYSKYACBE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from of SERT in rat midbrain homogenates after 5 mins by scintillation counting
Measurement: IC50 = 57810 nM (pChEMBL 4.239999771118164)
Descriptors: MW 391.54, ALogP 4.41, HBA 5, HBD 1, PSA 50.5, QED 0.7
Compound (SMILES): N#Cc1ccc(N2CCC(NCCC(O)c3csc4ccccc34)CC2)cc1
InChIKey: BLZFUNSVSSNHRB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from of SERT in rat midbrain homogenates after 5 mins by scintillation counting
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.54, ALogP 4.46, HBA 5, HBD 2, PSA 59.29, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccc(Cl)cc1
InChIKey: NHLNXFYJDTYWFF-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 391.84, ALogP 2.4, HBA 5, HBD 3, PSA 107.86, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccc(Cl)cc1
InChIKey: HKROZILHQRCVAQ-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.86, ALogP 2.74, HBA 5, HBD 2, PSA 99.07, QED 0.61
Compound (SMILES): NNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: CZPKRNKXNIHHII-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.25, ALogP -0.81, HBA 5, HBD 4, PSA 121.52, QED 0.3
Compound (SMILES): CN1C(C(=O)NN)=C(O)c2ccccc2S1(=O)=O
InChIKey: QQUPPJMXKCKBEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 269.28, ALogP -0.46, HBA 5, HBD 3, PSA 112.73, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](N)CCCC/C=C\C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: OBPIVGRSZAQQJH-GWXSPRBYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 4011 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.62, ALogP 2.41, HBA 5, HBD 4, PSA 124.76, QED 0.48
Compound (SMILES): N[C@H]1CCCC/C=C/C[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VLTYCGICAFLCPX-RIQYAMKISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 4955 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.63, ALogP 1.7, HBA 6, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): N[C@H]1CCCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UPQSBIJHSFWBPL-SDHOMARFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 538.65, ALogP 1.92, HBA 6, HBD 6, PSA 170.85, QED 0.31
Compound (SMILES): N[C@H]1CCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QYFCXOPXINLRHA-HJOGWXRNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 3283 nM (pChEMBL 5.480000019073486)
Descriptors: MW 524.62, ALogP 1.53, HBA 6, HBD 6, PSA 170.85, QED 0.32
Compound (SMILES): N[C@H]1CCCCCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WESKKZCOSAUWJU-VABKMULXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 8345 nM (pChEMBL 5.079999923706055)
Descriptors: MW 466.58, ALogP 1.9, HBA 5, HBD 5, PSA 133.55, QED 0.46
Compound (SMILES): N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ARSJSSGKWOEZPH-OXHFDGFTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 522.6, ALogP 1.31, HBA 6, HBD 6, PSA 170.85, QED 0.3
Compound (SMILES): N[C@H]1CC/C=C\CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ARSJSSGKWOEZPH-KVVWKALASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 5413 nM (pChEMBL 5.269999980926514)
Descriptors: MW 522.6, ALogP 1.31, HBA 6, HBD 6, PSA 170.85, QED 0.3
Compound (SMILES): N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QUJXIMWUJGTUEG-CLKUPZDLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 536.63, ALogP 1.7, HBA 6, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): N[C@H]1CC/C=C\CN[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DRAZQOHJCNVBRX-FJKSRIDYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.62, ALogP 0.46, HBA 7, HBD 7, PSA 182.88, QED 0.25
Compound (SMILES): N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SFSFKMJTPVEWAE-NTIKOSHWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.57, ALogP 1.97, HBA 4, HBD 4, PSA 113.32, QED 0.52
Compound (SMILES): N[C@H]1CC/C=C\CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SFSFKMJTPVEWAE-BJFNZQINSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.57, ALogP 1.97, HBA 4, HBD 4, PSA 113.32, QED 0.52
Compound (SMILES): CN1C(=O)[C@@H](N)CCCC/C=C/C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: OBPIVGRSZAQQJH-IYURWIEGSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 5845 nM (pChEMBL 5.230000019073486)
Descriptors: MW 492.62, ALogP 2.41, HBA 5, HBD 4, PSA 124.76, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](N)CCC/C=C/CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: TUXMJBYUZCTCOD-AKKZCHCBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 492.62, ALogP 2.41, HBA 5, HBD 4, PSA 124.76, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](N)CCC/C=C\CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: TUXMJBYUZCTCOD-BLSPALAFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 492.62, ALogP 2.41, HBA 5, HBD 4, PSA 124.76, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2c1
InChIKey: UKKBZXDYLWHXLI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 4.07, HBA 5, HBD 3, PSA 103.54, QED 0.51
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: SFUGTTJDFJMSGN-RGVLZGJSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 321.33, ALogP 3.95, HBA 5, HBD 4, PSA 93.28, QED 0.33
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1Cl
InChIKey: OGRZJPRETQPCLH-VIZOYTHASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl
InChIKey: CWBFECUIDZXHBY-OMCISZLKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: CBQYUAFRIGDERL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 446.51, ALogP 6.34, HBA 4, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: YHFZYPBTQAQRFV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.95, ALogP 6.99, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: SHZCVCMXGLLOCH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.91, ALogP 6.58, HBA 5, HBD 1, PSA 77.49, QED 0.29
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3cccs3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: XMSCKNFCXAUYTR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 486.98, ALogP 7.05, HBA 5, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CC(Oc1cccc(-c2ccccc2-c2cc(-c3cccs3)n(-c3ccc(Cl)cc3)n2)c1)C(=O)O
InChIKey: XBRMNXZEERYMMV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 501.01, ALogP 7.44, HBA 5, HBD 1, PSA 64.35, QED 0.25
Compound (SMILES): CCC(Oc1cccc(-c2ccccc2-c2cc(-c3cccs3)n(-c3ccc(Cl)cc3)n2)c1)C(=O)O
InChIKey: WKYVFAKPUNKNBD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 515.03, ALogP 7.83, HBA 5, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CC(C)(Oc1cccc(-c2ccccc2-c2cc(-c3cccs3)n(-c3ccc(Cl)cc3)n2)c1)C(=O)O
InChIKey: HOACFVYJBHHSBC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.03, ALogP 7.83, HBA 5, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): COc1ccc(CN2CC3CCCC(N4CCCC4)C2CN3Cc2ccccc2)cc1
InChIKey: QGHZKNVBZNJZGF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.61, ALogP 4.4, HBA 4, HBD 0, PSA 18.95, QED 0.69
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N\O)c1O
InChIKey: JLVVAYSKHQLKES-PLRJNAJWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466, ALogP 5.77, HBA 6, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): O=C1NC(=O)[C@H](c2cccc(OCCCOc3ccc(Oc4ccccc4)cc3)c2)S1
InChIKey: BTMVNTBNPIYHBM-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 46.99 nM (pChEMBL 7.329999923706055)
Descriptors: MW 435.5, ALogP 5.35, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CC(C)C1=CC(C)(C)Oc2cc(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)c(Cl)cc21
InChIKey: ZPBUQVNZUSWBAE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: IC50 = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 487.04, ALogP 7.05, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): N=C(N)[C@H]1CCN1
InChIKey: JQAXMIRHPUQOBI-GSVOUGTGSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS by microtiter plate assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 99.14, ALogP -0.72, HBA 2, HBD 3, PSA 61.9, QED 0.3
Compound (SMILES): N=C(N)[C@@H]1CCN1
InChIKey: JQAXMIRHPUQOBI-VKHMYHEASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS by microtiter plate assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 99.14, ALogP -0.72, HBA 2, HBD 3, PSA 61.9, QED 0.3
Compound (SMILES): N=C(N)[C@H]1CCCN1
InChIKey: SYERHLYFHUKCKP-SCSAIBSYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS by microtiter plate assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): N=C(N)[C@@H]1CCCN1
InChIKey: SYERHLYFHUKCKP-BYPYZUCNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): N#Cc1ccc(C2CC(n3ccnc3)c3ccc4ccccc4c3O2)cc1
InChIKey: DUNNACINMFVVPI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 351.41, ALogP 5.02, HBA 4, HBD 0, PSA 50.84, QED 0.51
Compound (SMILES): COc1ccc(CNCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: NNXKOOIDENOEBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.57, ALogP 5.11, HBA 5, HBD 2, PSA 55.41, QED 0.45
Compound (SMILES): COc1ccc(CNCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HAKBJGAKWDBTMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 433.6, ALogP 5.5, HBA 5, HBD 2, PSA 55.41, QED 0.39
Compound (SMILES): Oc1ccc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RVKMKRMWBALNOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 403.57, ALogP 5.58, HBA 4, HBD 3, PSA 57.18, QED 0.39
Compound (SMILES): COc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: OVTLONNJDJOPJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.6, ALogP 5.59, HBA 5, HBD 3, PSA 66.41, QED 0.34
Compound (SMILES): Oc1ccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: SBZRQYNEDCHZSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 431.62, ALogP 6.36, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: SHCXTXHQPNUEGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.65, ALogP 6.37, HBA 5, HBD 3, PSA 66.41, QED 0.26
Compound (SMILES): COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: XZXYFTUBAUFZMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 491.68, ALogP 6.38, HBA 6, HBD 3, PSA 75.64, QED 0.23
Compound (SMILES): Oc1cccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: MFONRPQRCLNWME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 431.62, ALogP 6.36, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): Oc1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RGFFJLGDSFNWLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.62, ALogP 6.36, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): COc1ccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: GIOQDSMKIHQZEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 445.65, ALogP 6.66, HBA 4, HBD 2, PSA 46.18, QED 0.29
Compound (SMILES): c1ccc2c(NCCCCCCCCNCc3ccc4c(c3)OCO4)c3c(nc2c1)CCCC3
InChIKey: XAQVPOOZPPHYOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.63, ALogP 6.38, HBA 5, HBD 2, PSA 55.41, QED 0.31
Compound (SMILES): c1ccc2c(NCCCCCCCCNCc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: AHEFUMNZCIRKDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 416.61, ALogP 6.05, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccncc1
InChIKey: DPSOIKALXFWJTR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.6, ALogP 5.69, HBA 4, HBD 2, PSA 66.91, QED 0.38
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N
InChIKey: NVWCZRPXYVDQEE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.42, ALogP 3.04, HBA 6, HBD 2, PSA 99.36, QED 0.7
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N
InChIKey: KYDURMHFWXCKMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 354.39, ALogP 3.17, HBA 5, HBD 2, PSA 90.13, QED 0.73