lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3/beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1686.98
Compound (SMILES): CN1CCC(c2cnc(Nc3nccs3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: UJVQGQWQALEDJT-SHTZXODSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.54, ALogP 3.2, HBA 8, HBD 3, PSA 86.2, QED 0.72
Compound (SMILES): O=C(Oc1cccccc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYMMOYJRZNRRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.23, ALogP 2.17, HBA 5, HBD 0, PSA 86.51, QED 0.48
Compound (SMILES): N#Cc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: PGGSHDNDWJUNHE-UAPYVXQJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.51, ALogP 3.27, HBA 7, HBD 4, PSA 105.89, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIKey: YCROFLYCQNLCLD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.44, ALogP 3.37, HBA 5, HBD 2, PSA 91.92, QED 0.39
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-QFBILLFUSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCC(F)(F)CC3)CC2)CC1
InChIKey: YIICAVNGTCGDIA-HCGLCNNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.1, ALogP 6.59, HBA 6, HBD 3, PSA 73.31, QED 0.37
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: MALAUNPIQXEERD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human Tyro-3 (455 to end residues) extracted from baculovirus infected Sf9 cells preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.54, ALogP 2.34, HBA 11, HBD 3, PSA 157.45, QED 0.32
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIKey: CHHXCAYSBZWPBV-ALOJWSFFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 543.61, ALogP 6.47, HBA 6, HBD 3, PSA 73.31, QED 0.3
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccccc3)cc12
InChIKey: BUXYPRRXXJARLJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged C-terminal His-tagged human HDAC4 (627 to 1084 end residues) expressed in baculovirus expression system in Sf9 cells using Boc-Lys-(trifluoroacetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP 2.69, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): CC(C)CNC1c2ccccc2C=Cc2ccccc21.Cl
InChIKey: HPEDQKJCUZRXMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human GluN1/GluN2B receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -40 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 263.38, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: SSYHIKZQNQIBHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 392.44, ALogP 3.24, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)c(CC)c2)n1
InChIKey: USEHVTMFFOSIPN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.48, ALogP 3.22, HBA 5, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: AJPMPQDOOHLTNN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.8, HBA 4, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: PBGNQIMKKZKQNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.42, ALogP 3.7, HBA 6, HBD 0, PSA 76.8, QED 0.46
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: KKGNXFTTZONWOZ-QPRWJDBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 695.01, ALogP 3.03, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: DOJSVBLREXYPGN-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 556.58, ALogP 1.72, HBA 9, HBD 4, PSA 161.04, QED 0.17
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccccc1
InChIKey: IKONUSTXITZHRM-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 93.96 nM (pChEMBL 7.03000020980835)
Descriptors: MW 554.61, ALogP 3.75, HBA 10, HBD 1, PSA 128.66, QED 0.27
Compound (SMILES): OB1OCCc2ccc(NC(=S)NCc3ccccc3)cc21
InChIKey: GLJGAEOYFQSSJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.2
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4cccnc4)nc3)n2)cn1
InChIKey: IWMMGOYEOMNFFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 371.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.57, ALogP 3.95, HBA 8, HBD 0, PSA 75.86, QED 0.38
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nccc5ncccc45)cn2)C3)cn1
InChIKey: NQYFOZHVOLOECR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 186.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): N=C1NC[C@H](CCO)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: QVBZBXDXVHGXMX-FSEITFBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 765.04, ALogP 2.81, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): COc1cc2c(=O)c3cc(C)cc(C(=O)O)c3[nH]c2c(C)c1C
InChIKey: LCPSBGGOOZLNLK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Potentiation of cGAMP-induced human STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 33 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 9.77 microM)
Measurement: EC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 311.34, ALogP 3.31, HBA 3, HBD 2, PSA 79.39, QED 0.71
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: NSJNJWMIEUCXCI-TUSHRYMYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 722.96, ALogP 2.15, HBA 7, HBD 6, PSA 152.71, QED 0.12
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: RYANREMVNFJOSH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.49, ALogP 3.4, HBA 4, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1ccc(C(=O)O)cc1)CO2
InChIKey: DXMKEAJDFQJQDD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.22, HBA 4, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): COc1cnc(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)[nH]c1=O
InChIKey: XYJSSSDZHJNXGG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.41, ALogP 2.03, HBA 6, HBD 2, PSA 101.15, QED 0.48
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5ccn(C)n5)cc5ncccc45)cn2)C3)cn1
InChIKey: XQUWJTCXHUGVEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 504.6, ALogP 3.96, HBA 9, HBD 0, PSA 85.09, QED 0.34
Compound (SMILES): COc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: CYLUGHXZBJAEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA XIV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 244.3, ALogP 0.95, HBA 5, HBD 1, PSA 82.28, QED 0.85
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccccc1
InChIKey: XKTOCOBMUPVDOG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.46, ALogP 2.7, HBA 7, HBD 1, PSA 82.05, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: GJFLVTYJNBSDHW-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction of dextrophan metabolite formation using dextromethorphan as substrate incubated for 8 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.45, ALogP 3.48, HBA 7, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R stably expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 accumulation preincubated with compound for 30 mins followed by UDP addition by ELISA
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: YKNBSYYYBWQJQW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of peripheral benzodiazepine receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.32, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2sc(NCN3C(=O)CSC3=O)nc2c1
InChIKey: FNPMPZHLRIIPHE-RMKNXTFCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.51, ALogP 4.01, HBA 7, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1
InChIKey: DDXPKIOYYDTQLO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 495.5, ALogP 3.64, HBA 5, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccsc2)no1)c1ccccc1F
InChIKey: DDDVQRJWIYOYII-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 324.36, ALogP 3.34, HBA 5, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: MSQRZTMIBDCJSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-Scopolamine from human M5 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 683.31, ALogP 5.14, HBA 8, HBD 2, PSA 114.2, QED 0.21
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: WGUSFXWMQGYBMI-MRXNPFEDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (1039 to 1161 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 4.43, HBA 8, HBD 2, PSA 91.21, QED 0.46
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XWMXABITTGTRDD-IBDYFIJFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using 33P-ATP as substrate incubated for 2 hrs by P81 filter-binding method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.54, ALogP 2.74, HBA 7, HBD 2, PSA 119.03, QED 0.56
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)c(F)cn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: XBHWMWVUZMCDFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 498.85, ALogP 4.62, HBA 7, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): CC(Nc1nc(-c2cccnc2)cnc1N)c1ccccc1
InChIKey: NLGZGOLVNSVVME-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) by Z-LYTE Kinase assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 291.36, ALogP 3.29, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: XSQULRXVDIMIIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 4.18, HBA 5, HBD 1, PSA 92.94, QED 0.51
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(C)c(C)c3)C2=S)cc1
InChIKey: VHWYGGMKMOBWHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.5, ALogP 4.22, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: SBCNFHOQKIASBO-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 617.64, ALogP 2.57, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(Br)c(C)c3)C2=S)cc1
InChIKey: FFDFGPJODFTVSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.37, ALogP 4.68, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCc2ccc(Br)cc2)c(=O)c1
InChIKey: BDBZCSRLILZMKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 333.23, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cn[nH]c1
InChIKey: GYHSRDSBHMJDOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.53, ALogP 5.9, HBA 7, HBD 3, PSA 115.2, QED 0.29
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: M-phase phosphoprotein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99549
Assay: Antagonist activity at MPP8 chromodomain (unknown origin) using p42 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): CC(C)CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: LIQSOUZRHHHVJX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.69, ALogP 3.99, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (1 to 533 residues)(unknown origin) incubated for 4 hrs in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1)C1CCN(CCO)CC1
InChIKey: XTDYWMDURJAGHJ-HEVIKAOCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) measured under pre-incubated conditions
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 623.8, ALogP 4.49, HBA 9, HBD 3, PSA 121.77, QED 0.22
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes incubated for 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 28310 nM (pChEMBL 4.550000190734863)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: IGVNBXNMDSZURX-MJZINZTCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 723.07, ALogP 3.67, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: KGEUXPBUKRRSJO-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.51, ALogP 3.88, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: UQOIGYNOLVKLRF-AQSWXANUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 731.05, ALogP 3.62, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: TWYZSAIOUVVUQQ-IGMOWHQGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 840.14, ALogP 2.14, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: KMHFKKKKSLOVNZ-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 1.86, HBA 9, HBD 2, PSA 119.75, QED 0.55
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(OC)cc3)[nH]2)cc1
InChIKey: GHWXBWPKFFRDBI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 2.66, HBA 5, HBD 4, PSA 108.14, QED 0.32
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) measured after 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of PARP5a (unknown origin)
Measurement: IC50 = 1964 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: AMBKREJFNJKWJN-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 401.45, ALogP 4.62, HBA 5, HBD 2, PSA 92.45, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha2/beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1686.98
Compound (SMILES): O=C(Oc1cccccc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYMMOYJRZNRRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.23, ALogP 2.17, HBA 5, HBD 0, PSA 86.51, QED 0.48
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccccc3)cc12
InChIKey: BUXYPRRXXJARLJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC8 (1 to 377 end residues) expressed in Sf9 cells using Boc-Lys-(trifluoroacetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 276.3, ALogP 2.69, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: AJPMPQDOOHLTNN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.8, HBA 4, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in rhodamine123 fluorescence intensity using rhodamine123 as tracer preincubated for 30 mins followed by rhodamine 123 addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: PBGNQIMKKZKQNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.42, ALogP 3.7, HBA 6, HBD 0, PSA 76.8, QED 0.46
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: KKGNXFTTZONWOZ-QPRWJDBQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 695.01, ALogP 3.03, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccccc1
InChIKey: IKONUSTXITZHRM-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Covalent inhibition of PI3Kdelta (unknown origin) using PIP2:3PS as substrate assessed as inhibition constant incubated upto 180 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 554.61, ALogP 3.75, HBA 10, HBD 1, PSA 128.66, QED 0.27
Compound (SMILES): N=C1NC[C@H](CCO)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: QVBZBXDXVHGXMX-FSEITFBQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 765.04, ALogP 2.81, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): COc1cc2c(=O)c3cc(C)cc(C(=O)O)c3[nH]c2c(C)c1C
InChIKey: LCPSBGGOOZLNLK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Potentiation of cGAMP-induced mouse STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 33 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 5.38 microM)
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.34, ALogP 3.31, HBA 3, HBD 2, PSA 79.39, QED 0.71
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: RYANREMVNFJOSH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.49, ALogP 3.4, HBA 4, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccccc1
InChIKey: XKTOCOBMUPVDOG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Inhibition of human TRPC7 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.46, ALogP 2.7, HBA 7, HBD 1, PSA 82.05, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: GJFLVTYJNBSDHW-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction of 1-hydroxymidazolam metabolite formation using midazolam as substrate incubated for 8 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.45, ALogP 3.48, HBA 7, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12R stably expressed in HEK293 cells assessed as inhibition of 2-MeSADP-induced IP3 accumulation preincubated with compound for 30 mins followed by 2-MeSADP addition by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1
InChIKey: DDXPKIOYYDTQLO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 495.5, ALogP 3.64, HBA 5, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccsc2)no1)c1ccccc1F
InChIKey: DDDVQRJWIYOYII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.36, ALogP 3.34, HBA 5, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: MSQRZTMIBDCJSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human M2 receptor expressed in HEK293T cell assessed as inhibition of carbachol-induced activity preincubated for 20 mins followed by carbachol induction and measured after 15 mins by BRET assay
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 683.31, ALogP 5.14, HBA 8, HBD 2, PSA 114.2, QED 0.21
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XWMXABITTGTRDD-IBDYFIJFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using 33P-ATP as substrate incubated for 2 hrs by P81 filter-binding method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.54, ALogP 2.74, HBA 7, HBD 2, PSA 119.03, QED 0.56
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: XSQULRXVDIMIIO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 4.18, HBA 5, HBD 1, PSA 92.94, QED 0.51
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(C)c(C)c3)C2=S)cc1
InChIKey: VHWYGGMKMOBWHH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.5, ALogP 4.22, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(Br)c(C)c3)C2=S)cc1
InChIKey: FFDFGPJODFTVSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.37, ALogP 4.68, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCc2ccc(Br)cc2)c(=O)c1
InChIKey: BDBZCSRLILZMKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 333.23, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cn[nH]c1
InChIKey: GYHSRDSBHMJDOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.53, ALogP 5.9, HBA 7, HBD 3, PSA 115.2, QED 0.29
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: PHD finger protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43189
Assay: Antagonist activity at PHF1 chromodomain (unknown origin) using UNC6957 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of PARP4 (250 to 565 residues) (unknown origin) incubated for 2.5 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: IGVNBXNMDSZURX-MJZINZTCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 723.07, ALogP 3.67, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: KGEUXPBUKRRSJO-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.51, ALogP 3.88, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: UQOIGYNOLVKLRF-AQSWXANUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 731.05, ALogP 3.62, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) measured after 30 mins
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of PARP5b (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4/beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1686.98
Compound (SMILES): O=C(Oc1cccccc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYMMOYJRZNRRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.23, ALogP 2.17, HBA 5, HBD 0, PSA 86.51, QED 0.48
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: PBGNQIMKKZKQNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.42, ALogP 3.7, HBA 6, HBD 0, PSA 76.8, QED 0.46
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: KKGNXFTTZONWOZ-QPRWJDBQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 695.01, ALogP 3.03, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): N=C1NC[C@H](CCO)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: QVBZBXDXVHGXMX-FSEITFBQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 765.04, ALogP 2.81, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: RYANREMVNFJOSH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.49, ALogP 3.4, HBA 4, HBD 1, PSA 83.71, QED 0.54