lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: OTEYSQVKIKPKFX-ZTNVRCSWSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1778.07
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: SVOOHNFGZOXACR-ACNCGDMISA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 557.66, ALogP 4.57, HBA 8, HBD 3, PSA 138.44, QED 0.22
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OCCCCN2
InChIKey: MTMTZXWAMWDDLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 356.43, ALogP 2.53, HBA 7, HBD 4, PSA 114.19, QED 0.61
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cn1
InChIKey: KDZMIZXYYSSKGP-XHNVNVPESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 32.17 nM (pChEMBL 7.489999771118164)
Descriptors: MW 557.59, ALogP 4.81, HBA 9, HBD 2, PSA 131.46, QED 0.28
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: NGXVQQDDOXHWSX-CUVVAGTFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 49.21 nM (pChEMBL 7.309999942779541)
Descriptors: MW 556.6, ALogP 5.41, HBA 8, HBD 2, PSA 118.57, QED 0.27
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WBIGRZFMPUSILZ-XLOOZMJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4)CC[C@H]32)N1
InChIKey: MXIJXDUPULMKIE-AZUAARDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.45, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCOc1cc([C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO)ccc1OC
InChIKey: NWARZTAQZRDFKR-PGRDOPGGSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of full length human PDE3A expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.49, ALogP 3.63, HBA 6, HBD 2, PSA 77.38, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1C/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: CMECINVDWRULPU-QJLKIGBLSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic domain (Gly596 to Val855 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 718.88, ALogP 2.33, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2Br)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: LBETUWACBRAPSX-KDXMTYKHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 898.88, ALogP 8.57, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-CYZBAFPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 145.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: QODUOXJBXDHDHN-QFWOEDSFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 12.56 nM (pChEMBL 7.900000095367432)
Descriptors: MW 619.73, ALogP 6.75, HBA 9, HBD 2, PSA 122.98, QED 0.19
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@@H](O)CNC)CC1
InChIKey: MOPCOJLFDMFKCS-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.61, ALogP 3.08, HBA 6, HBD 2, PSA 63.19, QED 0.48
Compound (SMILES): CCCCNNC(=O)c1ccc(N(C)C)cc1
InChIKey: GBPRHUHCZVADPX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 235.33, ALogP 1.79, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: QIIAUGGAFMGWNN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 4.04, HBA 5, HBD 3, PSA 81.86, QED 0.45
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c2ncn(C)c2n1
InChIKey: KVJYMIYOBIVPHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 470.49, ALogP 2.95, HBA 10, HBD 1, PSA 131.08, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: MMHVNQAUKBHQHG-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.66, ALogP 6.19, HBA 6, HBD 4, PSA 109.14, QED 0.17
Compound (SMILES): CC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: AWKSRJLNZWGCOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): Cl.O=C(Cc1ccoc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: KJHZQTABHNTSFF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) expressed in CHO cell membrane incubated for 1.5 hrs by scintillation counter method
Measurement: EC50 = 343.45 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.51, ALogP 4.56, HBA 3, HBD 0, PSA 36.69, QED 0.6
Compound (SMILES): OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: JUASDJMEXFDEHC-LEWJYISDSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.94, ALogP 3.01, HBA 5, HBD 1, PSA 48.83, QED 0.83
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(=O)oc12
InChIKey: QOKVMKKALUZDIV-ZMOGYAJESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.48, ALogP 5.06, HBA 9, HBD 1, PSA 119.86, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: NGQJBMSAHWPWEI-PPXSFBEHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 3891.33
Compound (SMILES): COc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12
InChIKey: IXXUGBPAQOKGTM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 8.5 measured after 60 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.34, ALogP 2.42, HBA 5, HBD 2, PSA 95.78, QED 0.8
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: CLRIOMZLSLAWHG-WBCKFURZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 862.07, ALogP 8.93, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CC[C@@](C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: ZQTKOYMWCCSKON-IOLMNHQTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 890.12, ALogP 9.44, HBA 11, HBD 4, PSA 183.03, QED 0.07
Compound (SMILES): CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli assessed as reduction in intrinsic GTP exchange preincubated for 10 mins with KRAS followed by SOS1 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: PTNFJBUKNHJEPL-RWYGWLOXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 863.05, ALogP 7.87, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZTZVSJUJOHEBFJ-DZUOILHNSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 720.9, ALogP 2.55, HBA 9, HBD 7, PSA 217.49, QED 0.07
Compound (SMILES): CN1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: IPQWNMYTXBPMAT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorescent peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.54, ALogP 2.94, HBA 6, HBD 2, PSA 77.81, QED 0.45
Compound (SMILES): CC1(c2ccccc2)CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: GEKHBHVHWBDNKI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 786.91, ALogP 8.4, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2[nH]1
InChIKey: CUXKGZJSDUHGOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 2.74, HBA 5, HBD 2, PSA 93.62, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: COVOAONOMYHKDP-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.885 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3942.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: USZDDOBUMPPACY-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: OEPHIGZQKQVXNN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from monoclonal MOR (unknown origin) expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.67, ALogP 5.27, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: PVIKVYLLQSTRCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 694.79, ALogP 7.76, HBA 8, HBD 2, PSA 123, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: HHDHCTMABDJIAY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.63, ALogP 6.51, HBA 6, HBD 4, PSA 109.14, QED 0.17
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BIFMDHUVYGGFCU-GHOSXJJBSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal his-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 646.63, ALogP 2.23, HBA 11, HBD 4, PSA 174.9, QED 0.09
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(N[C@@H]4CCNC4)c3n2)cn1
InChIKey: JAJSIWPSPROYAQ-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.36, ALogP 3.48, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C(=O)CCC3)cc1
InChIKey: ZDXQXBYRSSKFPO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorescent peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.38, ALogP 3.33, HBA 4, HBD 2, PSA 71.33, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JHBMFEYJXZTCEA-FXIKPESISA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1780.05
Compound (SMILES): Nc1nc2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2[nH]1
InChIKey: KFPSHECGQIXYEL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV 1.5 channel (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.37, ALogP 1.66, HBA 7, HBD 4, PSA 169.32, QED 0.39
Compound (SMILES): Cc1nc(NC(=O)c2sc3cc(F)ccc3c2Cl)c(C)c(C)c1O
InChIKey: ALFPTVYCOSMDFS-UHFFFAOYSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Binding affinity to human GPER by SPR method
Measurement: Kd = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.83, ALogP 4.97, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: QSCNEPJIZHYDFO-NTCAYCPXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.55, ALogP 5.66, HBA 5, HBD 3, PSA 80.04, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: CVHOFKDUBKHCEG-OJVAIYOMSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Antagonist potency at human NPFFR2 expressed in CHO cell membrane assessed as inhibition of NPVF induced cAMP response incubated for 1 hr by Topcount counting method
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 955.21, ALogP 3.76, HBA 9, HBD 6, PSA 220.5, QED 0.08
Compound (SMILES): CCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)c3[nH]c(=O)n(-c4cccnc4OC)c3n2)cn1
InChIKey: GUMHZCBUHIIKRC-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using acetylated luminogenic substrate incubated for 10 mins by ultra-glo recombinant firefly luciferase based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.54, ALogP 2.02, HBA 11, HBD 4, PSA 186.24, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PIYDBRKFQAMHCU-LVTIVQEQSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 775.93, ALogP 1.45, HBA 10, HBD 8, PSA 246.59, QED 0.05
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: CJDAPCDGESTEPR-XCZPVHLTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDAN as substrate measured after 60 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.17, ALogP 5.16, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): CCC1CCc2c(sc(NC(=O)CCCC(=O)Nc3sc4c(c3C(N)=O)CCC(CC)C4)c2C(N)=O)C1
InChIKey: SEZSJALNCORZIQ-UHFFFAOYSA-N
Target: Small glutamine-rich tetratricopeptide repeat-containing protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O43765
Assay: Inhibition of GST-tagged human SGTA expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.74, ALogP 4.78, HBA 6, HBD 4, PSA 144.38, QED 0.34
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCC5)ccn4)c3)cc21
InChIKey: UVSZGHBPMOAFSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.51, ALogP 4.45, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): O=c1c(Oc2ccc(I)cc2)coc2cc(O)ccc12
InChIKey: XXZKJJYWINSUMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced wild type rat mGlu7 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 at 1 uM
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 380.14, ALogP 3.9, HBA 4, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HACHAZUTKARURX-MOGUQRPFSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 2038.42
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1cncs1)OC2
InChIKey: DQVDXXLRESFSRM-ZYRCWTSVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using S-mephenytoin as substrate preincubated for 5 min followed by NADPH addition and measured after 30 mins
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 443.57, ALogP 2.86, HBA 7, HBD 2, PSA 88.88, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: RXNGLDYXFDNFEX-JWDRSOGYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 2225.56
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4ccsc4)c3c2)c1
InChIKey: VEZMWMSMHXKTFY-FQEVSTJZSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 416.55, ALogP 4.84, HBA 5, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): FC(F)c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: YRFOQHHFWYWAST-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA2 (unknown origin) by ADP-Glo chemiluminescence assay
Measurement: IC50 = 42.62 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.18, ALogP 4.26, HBA 5, HBD 1, PSA 42.32, QED 0.69
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)c1nc(C(=O)Nc2ccc(O)cc2)cs1
InChIKey: UKTIJZJOHLGMQZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Antagonist activity at human TRPC7 stably expressed in HEK293 cells inhibition of calcium influx by calcium fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.52, ALogP 4.22, HBA 6, HBD 3, PSA 91.48, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: OTEYSQVKIKPKFX-ZTNVRCSWSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1778.07
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: NGXVQQDDOXHWSX-CUVVAGTFSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated in presence of NADPH by Envision multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 556.6, ALogP 5.41, HBA 8, HBD 2, PSA 118.57, QED 0.27
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WBIGRZFMPUSILZ-XLOOZMJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 20.03 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): CCOc1cc([C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO)ccc1OC
InChIKey: NWARZTAQZRDFKR-PGRDOPGGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain (E535 to Q860 residues) expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 3.63, HBA 6, HBD 2, PSA 77.38, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1C/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: CMECINVDWRULPU-QJLKIGBLSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 718.88, ALogP 2.33, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-CYZBAFPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 5625 nM (pChEMBL 5.25)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@@H](O)CNC)CC1
InChIKey: MOPCOJLFDMFKCS-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.61, ALogP 3.08, HBA 6, HBD 2, PSA 63.19, QED 0.48
Compound (SMILES): CCCCNNC(=O)c1ccc(N(C)C)cc1
InChIKey: GBPRHUHCZVADPX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.33, ALogP 1.79, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c2ncn(C)c2n1
InChIKey: KVJYMIYOBIVPHB-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human PBMCs assessed as reduction in IFNalpha induced STAT1 phosphorylation preincubated for 30 mins followed by IFNalpha addition and measured after 30 mins by FACS cytometer analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 470.49, ALogP 2.95, HBA 10, HBD 1, PSA 131.08, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: MMHVNQAUKBHQHG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.66, ALogP 6.19, HBA 6, HBD 4, PSA 109.14, QED 0.17
Compound (SMILES): CC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: AWKSRJLNZWGCOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: JUASDJMEXFDEHC-LEWJYISDSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.94, ALogP 3.01, HBA 5, HBD 1, PSA 48.83, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: NGQJBMSAHWPWEI-PPXSFBEHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 71.02 nM (pChEMBL 7.150000095367432)
Descriptors: MW 3891.33
Compound (SMILES): COc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12
InChIKey: IXXUGBPAQOKGTM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 351.34, ALogP 2.42, HBA 5, HBD 2, PSA 95.78, QED 0.8
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: CLRIOMZLSLAWHG-WBCKFURZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 862.07, ALogP 8.93, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CC[C@@](C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: ZQTKOYMWCCSKON-IOLMNHQTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2-G101V Biochemical Assay : Selected compounds disclosed herein were tested for blocking of Bcl-2-G101 protein with its ligand in an assay based on time-resolved fluorescence resonance energy transfer methodology. 0.05 nM of Recombinant human Bcl-2-G101V protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 10 μM, 4-fold serially diluted, 10 points; or maximum concentration is 1 uM, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then 5 nM of the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide and Mab Anti-6His Tb cryptate Gold was added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (ex337 nm, em490 nm/520 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2-G101V interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the ratio of fluorescence at 490 nm to that at 520 nm. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software or Dotmatics.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 890.12, ALogP 9.44, HBA 11, HBD 4, PSA 183.03, QED 0.07
Compound (SMILES): CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 2 mins with KRAS followed by SOS1 addition measured after 20 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: PTNFJBUKNHJEPL-RWYGWLOXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 863.05, ALogP 7.87, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZTZVSJUJOHEBFJ-DZUOILHNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 2646 nM (pChEMBL 5.579999923706055)
Descriptors: MW 720.9, ALogP 2.55, HBA 9, HBD 7, PSA 217.49, QED 0.07
Compound (SMILES): CN1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: IPQWNMYTXBPMAT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(tri-fluoroacetyl)-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 464.54, ALogP 2.94, HBA 6, HBD 2, PSA 77.81, QED 0.45
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2[nH]1
InChIKey: CUXKGZJSDUHGOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 2.74, HBA 5, HBD 2, PSA 93.62, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: COVOAONOMYHKDP-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-Calcitonin from human CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 42.34 nM (pChEMBL 7.369999885559082)
Descriptors: MW 3942.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: USZDDOBUMPPACY-GFCCVEGCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of human MER
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: PVIKVYLLQSTRCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 694.79, ALogP 7.76, HBA 8, HBD 2, PSA 123, QED 0.15
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BIFMDHUVYGGFCU-GHOSXJJBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal his-tagged human recombinant HDAC8 (1 to 377 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 319.2 nM (pChEMBL 6.5)
Descriptors: MW 646.63, ALogP 2.23, HBA 11, HBD 4, PSA 174.9, QED 0.09
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(N[C@@H]4CCNC4)c3n2)cn1
InChIKey: JAJSIWPSPROYAQ-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.36, ALogP 3.48, HBA 5, HBD 2, PSA 62.73, QED 0.75