lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(Cl)nc(NCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: PWFVTINZOVIFQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 470.02, ALogP 6.25, HBA 5, HBD 1, PSA 75.74, QED 0.31
Compound (SMILES): N#Cc1c(Cl)nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: NXFUAVRJMVGTEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 484.05, ALogP 6.64, HBA 5, HBD 1, PSA 75.74, QED 0.27
Compound (SMILES): N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1Cl
InChIKey: APUNUGFNNAECLO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.84, ALogP 3.55, HBA 5, HBD 1, PSA 75.74, QED 0.85
Compound (SMILES): N#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1Cl
InChIKey: KPKNMUAGNOEDIE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.9, ALogP 4.19, HBA 5, HBD 1, PSA 75.74, QED 0.76
Compound (SMILES): N#Cc1cc(C#N)c(NCCCC2CCN(Cc3ccccc3)CC2)nc1Cl
InChIKey: CXJHSZNBWBHAQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 393.92, ALogP 4.58, HBA 5, HBD 1, PSA 75.74, QED 0.55
Compound (SMILES): N#Cc1cc(C#N)c(NCCCCC2CCN(Cc3ccccc3)CC2)nc1Cl
InChIKey: VPVULNNWJJSXOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 407.95, ALogP 4.97, HBA 5, HBD 1, PSA 75.74, QED 0.49
Compound (SMILES): N#Cc1c(NCCC2CCN(Cc3ccccc3)CC2)nc(NCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: NGQBESRBBIDATI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.88, ALogP 7.92, HBA 7, HBD 2, PSA 91.01, QED 0.15
Compound (SMILES): N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1NC1CCN(Cc2ccccc2)CC1
InChIKey: OXQRMHHRDWXOPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.67, ALogP 4.98, HBA 7, HBD 2, PSA 91.01, QED 0.45
Compound (SMILES): O=C(CCc1cccc(F)c1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: CMYIYDBMFYWLTB-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): O=C(CCc1ccc(F)cc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WMOFKDNPUXQKFI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1O)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WGLKXYJVBRQOLA-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): O=C(CCc1cccc(O)c1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: AHJJFIGHBOPXKV-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): O=C(CCc1ccc(O)cc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: JDGFZEMTYNYUDO-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): COc1cc(Cl)c(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: LTVIGJUDBNCHPV-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.91, ALogP 3.68, HBA 5, HBD 1, PSA 82.43, QED 0.66
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
InChIKey: IAGKBCUKKSAKTF-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.46, ALogP 1.19, HBA 6, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1
InChIKey: SUKHPNUTRMBUST-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 524.62, ALogP 3.17, HBA 7, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: JDRRUNIVJVAXBH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 518.59, ALogP 3.11, HBA 6, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: NTQHXNALUQPZJR-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 519.58, ALogP 2.5, HBA 7, HBD 1, PSA 108.49, QED 0.46
Compound (SMILES): CC(C)CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: GXCGSCMUTWIBEU-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.57, ALogP 2.56, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): CCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: CCVBOAMGJQRBBT-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.55, ALogP 2.32, HBA 6, HBD 1, PSA 95.6, QED 0.6
Compound (SMILES): CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: TWJFMOWGAAKBEI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.52, ALogP 1.93, HBA 6, HBD 1, PSA 95.6, QED 0.64
Compound (SMILES): CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: ZWIJUUMFHSAWDX-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 442.49, ALogP 1.53, HBA 6, HBD 1, PSA 95.6, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC2CC2)CC1
InChIKey: ZBJVKCDYVCVOIF-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.56, ALogP 2.32, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1
InChIKey: DYGBNAYFDZEYBA-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 494.59, ALogP 2.18, HBA 7, HBD 1, PSA 104.83, QED 0.53
Compound (SMILES): O=c1[nH]c(-c2ccc(OC(F)(F)F)cc2)nc2c1COCC2
InChIKey: BFFYBLQYHDJUMJ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 312.25, ALogP 2.41, HBA 4, HBD 1, PSA 64.21, QED 0.92
Compound (SMILES): COC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: QTIVINSEXFKCBA-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.29, ALogP 1.3, HBA 5, HBD 1, PSA 81.28, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: OJRLUQCPXMEYOI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.34, ALogP 0.91, HBA 5, HBD 1, PSA 89.12, QED 0.89
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: BEEDMTGTJPMPBN-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 286.33, ALogP 1.74, HBA 4, HBD 2, PSA 75.21, QED 0.88
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
InChIKey: SKYFUELJMZKOQQ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.51, ALogP 4.15, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: LGGOCAASJDCIAZ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.51, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.65
Compound (SMILES): CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CCc1ccccc1
InChIKey: WEFMFNDPSRZTQZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.41, ALogP 1.82, HBA 4, HBD 1, PSA 75.29, QED 0.87
Compound (SMILES): O=C(CCc1ccccc1)NCc1nc2c(c(=O)[nH]1)COCC2
InChIKey: AKWNEGUKMSUYPH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 313.36, ALogP 1.09, HBA 4, HBD 2, PSA 84.08, QED 0.87
Compound (SMILES): O=c1[nH]c(CNCc2cccs2)nc2c1COCC2
InChIKey: OCWZKGMPXYUVNX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 277.35, ALogP 1.19, HBA 5, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1ccsc1)Cc1nc2c(c(=O)[nH]1)COCC2
InChIKey: PAYUOEWQFXYUAQ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.51, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.65
Compound (SMILES): O=C(CCc1ccncc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: PDQOVVDBQCANCP-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.5, ALogP 2.46, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(CCc1cccnc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WEHBTALITPPXOG-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 410.5, ALogP 2.46, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1F)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: HVPUASJORDGFQX-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-OFVILXPXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of plasma clot-bound thrombin (unknown origin) using S2238 as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
InChIKey: LHPLWSQPNALMBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cc1
InChIKey: SAKCKGACQQZAFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.4, ALogP 4.81, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1
InChIKey: NIMPKNBPEACPAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 369.42, ALogP 5.2, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha-1D adrenoreceptor in Sprague-Dawley rat thoracic aorta assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-RSAXXLAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha-1D adrenoreceptor in Sprague-Dawley rat thoracic aorta assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-RSAXXLAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha-1D adrenoreceptor in Sprague-Dawley rat thoracic aorta assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): CCCCCNC1C=CN(Cc2ccccc2)c2cc([125I])ccc21
InChIKey: PXVNBCAIUMPGJP-ONBQKKEBSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human voltage-gated sodium channel subunit alpha Nav1.2 expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.35, ALogP 5.65, HBA 2, HBD 1, PSA 15.27, QED 0.45
Compound (SMILES): CC(C)C(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: AQONVGWZCJECDU-DRXWIORDSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 333.43, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): CC(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: KGYJJKDSVCTGHM-RGPPAHDHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 305.37, ALogP 2.83, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)CCCCc1ccccc1
InChIKey: BPLSGVMIHCANPY-DZGCQCFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 319.4, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCCCCCCC(C)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: ROFODRYNJKSNQS-GLXQMMQGSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 271.36, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): CCCCCCC[C@H](C)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: ROFODRYNJKSNQS-SDDRHHMPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of C-terminal His-6-tagged recombinant human spleen NAAA enzyme expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 271.36, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): CCCCCCC[C@@H](C)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: ROFODRYNJKSNQS-GRYCIOLGSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 271.36, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1cccc(-c2ccccc2)c1
InChIKey: FNHPOSRYWDGXAJ-BLLLJJGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 311.34, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccccc2)cc1
InChIKey: MFQATLPMLVIJGV-BLLLJJGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of C-terminal His-6-tagged recombinant human spleen NAAA enzyme expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.34, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCC(Cc2ccccc2)CC1
InChIKey: QNWDMPXQYBUVNW-HOJRLLLISA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.39, ALogP 2.83, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)Oc1ccc(OCc2ccccc2)cc1
InChIKey: SVAMWKZBNFPXPL-BLLLJJGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.34, ALogP 2.67, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): C[C@H]1OC(=O)[C@H]1NC(=O)OCCCCCc1ccccc1
InChIKey: PTVDTLVLQXSSEC-OCCSQVGLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.35, ALogP 2.44, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C[C@@H]1OC(=O)[C@H]1NC(=O)OCCCCCc1ccccc1
InChIKey: PTVDTLVLQXSSEC-JSGCOSHPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 291.35, ALogP 2.44, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIKey: PTVDTLVLQXSSEC-TZMCWYRMSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.35, ALogP 2.44, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCc1ccccc1
InChIKey: VIOAYNDATRYIHB-GXSJLCMTSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.27, ALogP 1.27, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCc1ccccc1
InChIKey: XVBTUXCSJHRZJS-CMPLNLGQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 263.29, ALogP 1.66, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCc1ccccc1
InChIKey: FSNFSAMPUGJNBB-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 277.32, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCc1ccccc1
InChIKey: GRJGMYNWEQCQQX-DZGCQCFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 305.37, ALogP 2.83, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: HZDBYMSLJOAPIN-JGVFFNPUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 215.25, ALogP 1.22, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: UBZUJYKNRWSTBF-DTWKUNHWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 229.28, ALogP 1.61, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCCCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: XCISPNHJRAVKNV-VHSXEESVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 243.3, ALogP 2, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCCCCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: UFAXFDBCZPKKDX-WDEREUQCSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 257.33, ALogP 2.39, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCOCc1ccccc1
InChIKey: ONWSVHQOPFINPU-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of C-terminal His-6-tagged recombinant human spleen NAAA enzyme expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.32, ALogP 1.63, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCOCCc1ccccc1
InChIKey: RDNIYLLJMPKPHB-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.32, ALogP 1.29, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCC1CCCCC1
InChIKey: YPQGDZVBLUCGIC-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of C-terminal His-6-tagged recombinant human spleen NAAA enzyme expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.39, ALogP 3.17, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1SCCC2
InChIKey: BTCPLJSFXYRLAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNSK1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.32, ALogP 3.49, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): O=C1NC(c2ccc(C(F)(F)F)cc2)=NC2CSCC12
InChIKey: IMGVRRFHXDRFEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNSK1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.31, ALogP 2.31, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCCC2
InChIKey: RLEBLHKNUCJVNF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNSK1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 294.28, ALogP 3.33, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: LSKQRMBPLLMJRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNSK1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.24, ALogP 3.61, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1COCC2
InChIKey: HHLLHTOFIMTHMI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.25, ALogP 2.53, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCOC2
InChIKey: GECCSCOUJAXBHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNSK1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 296.25, ALogP 2.53, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccsc2)nc2c1COCC2
InChIKey: JMNCMMPOYKIPRL-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 234.28, ALogP 1.57, HBA 4, HBD 1, PSA 54.98, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: QLUTUFYUCQMKNH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 242.28, ALogP 1.82, HBA 3, HBD 1, PSA 54.98, QED 0.83
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1COCC2
InChIKey: VGZPFGHBDGGHSF-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.7, ALogP 2.16, HBA 3, HBD 1, PSA 54.98, QED 0.86
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2c1COCC2
InChIKey: UZOFSKPOEDQIPB-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.15, ALogP 2.27, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: ODEPXKKHOIPXKH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 271.32, ALogP 1.58, HBA 4, HBD 1, PSA 58.22, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: IFAKDKVQOWFNSI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.28, ALogP 1.52, HBA 4, HBD 1, PSA 64.21, QED 0.89
Compound (SMILES): CCNC(=O)OCCn1sc2nc(C)cc(C)c2c1=O
InChIKey: XLXFQKDKASNFHJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 295.36, ALogP 1.82, HBA 6, HBD 1, PSA 73.22, QED 0.93
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIKey: XXPXDRGISDTQAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 668.77, ALogP 6.38, HBA 8, HBD 2, PSA 169.78, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIKey: MJRBIOBGLNVVED-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 668.77, ALogP 6.38, HBA 8, HBD 2, PSA 169.78, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1
InChIKey: VMJCHDSHNPFCBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 641.77, ALogP 6.62, HBA 6, HBD 2, PSA 126.64, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1
InChIKey: BDKLOIITDMWYEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 658.22, ALogP 7.13, HBA 6, HBD 2, PSA 126.64, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1
InChIKey: IDSZTVJHMVBJRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 702.67, ALogP 7.24, HBA 6, HBD 2, PSA 126.64, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1
InChIKey: DPDQYVAPNDCVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 639.77, ALogP 6.18, HBA 7, HBD 3, PSA 146.87, QED 0.3
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: QTCXQOIOSYKOHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 653.8, ALogP 6.49, HBA 7, HBD 2, PSA 135.87, QED 0.31
Compound (SMILES): CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: IIFHTVVJFGXJLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 666.84, ALogP 6.54, HBA 7, HBD 2, PSA 129.88, QED 0.31
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: MDOLQJGTROCQMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 637.8, ALogP 6.78, HBA 6, HBD 2, PSA 126.64, QED 0.32
Compound (SMILES): CCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: XXKOICWCWQEFQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 651.83, ALogP 7.04, HBA 6, HBD 2, PSA 126.64, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl
InChIKey: VASKUPQSVOFWRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 692.67, ALogP 7.78, HBA 6, HBD 2, PSA 126.64, QED 0.28
Compound (SMILES): COc1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)c1O
InChIKey: PPAXMARUZLKREI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 669.8, ALogP 6.19, HBA 8, HBD 3, PSA 156.1, QED 0.28
Compound (SMILES): N#Cc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: DVBNCGXMQBQXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.68, ALogP 5.08, HBA 7, HBD 2, PSA 150.43, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Cl)cc4Cl)C4=C3CCCC4=O)cc2)cc1
InChIKey: SIDMMHPAHVMHTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 636.56, ALogP 6.51, HBA 6, HBD 2, PSA 126.64, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: OIRCLNPWMSOVAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1169.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIKey: XGLOKDGUVCNLTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1169.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIKey: XVIZEBJJFLKEAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 623.78, ALogP 6.48, HBA 6, HBD 2, PSA 126.64, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#N)cc1
InChIKey: ZSAMULDXGYPJNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 648.79, ALogP 6.35, HBA 7, HBD 2, PSA 150.43, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C#N)c1
InChIKey: VWJGOOBPWOVVQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 648.79, ALogP 6.35, HBA 7, HBD 2, PSA 150.43, QED 0.33
Compound (SMILES): Nc1nc2c(ncn2C[C@H](CF)OCCP(=O)(O)O)c(=O)[nH]1
InChIKey: VRQBJPYUSNGTIA-LURJTMIESA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 335.23, ALogP -0.77, HBA 7, HBD 4, PSA 156.35, QED 0.48
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](CF)OCCP(=O)(O)O)c(=O)[nH]1
InChIKey: VRQBJPYUSNGTIA-ZCFIWIBFSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 335.23, ALogP -0.77, HBA 7, HBD 4, PSA 156.35, QED 0.48
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC(CF)OCCP(=O)(O)O
InChIKey: YHDADVFTEPOWNB-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 320.22, ALogP -0.35, HBA 6, HBD 3, PSA 130.33, QED 0.59
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@@H](CF)OCCP(=O)(O)O
InChIKey: YHDADVFTEPOWNB-SSDOTTSWSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.22, ALogP -0.35, HBA 6, HBD 3, PSA 130.33, QED 0.59