lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(NCc2ccccc2)cn1
InChIKey: VNDKSSOLKIUTSX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using fluorescent as substrate measured for 15 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 319.37, ALogP 2.92, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 87.44 nM (pChEMBL 7.059999942779541)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): S=C1Sc2ccccc2C2=NCCCN12
InChIKey: NPBNYYVWCOBLJR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 234.35, ALogP 2.53, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: QOEGOFYHVBZIQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells assessed as reduction in GM-CSF-induced cell proliferation
Measurement: IC50 = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 458.52, ALogP 3.42, HBA 8, HBD 1, PSA 107.52, QED 0.62
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase (unknown origin) using MeOSu-AAPV-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: FQLSPUQWENSFHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.48, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): Cc1cccc2nc(CSC(=S)NCc3cccnc3)cn12
InChIKey: SHLBJLRRZKJCRW-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 328.47, ALogP 3.35, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: YOCHWMLSHMATRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): Cc1nnc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)o1
InChIKey: RPFRKCVXNUCBIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2F)s1
InChIKey: BIRXGLNJESDGTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 1 uM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 364.8, ALogP 5.99, HBA 2, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OAGFMYNXEMDIGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 386.47, ALogP 2.1, HBA 4, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CC1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: DDEGJXNGHIGTRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 282.37, ALogP 1.21, HBA 3, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: JEBHEQAGJNWHLB-OOUDVJKPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Ac-ATPRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3722.25
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(F)c1.Cl
InChIKey: DKWRTDSZAKEHNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.56, ALogP 5.33, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: NanoBRET (SGC-Frankfurt) (DDR2)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CCN(c3ncccc3Br)[C@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-CHWSQXEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1-mediated T cell activation in human Jurkat cells assessed in decrease in PMA/ionomycin-induced IL2 production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1
InChIKey: AAEWPABKHHBJEI-FVUUGDKNSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.56, ALogP 4.3, HBA 7, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cccnc1
InChIKey: ITYRVEDPENLOKE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 = 23450 nM (pChEMBL 4.630000114440918)
Descriptors: MW 331.81, ALogP 1.89, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L expressed in Escherichia coli assessed as reduction in methylated polynucleosome level using polynucleosome as substrate in presence of [3H] SAM incubated for 15 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): Cc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: LBRKPADINYILOC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: AONLPKICQLHFDZ-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.81, ALogP 1.77, HBA 6, HBD 3, PSA 118.26, QED 0.56
Compound (SMILES): Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1
InChIKey: YKWWNSXYYQEVED-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.33, ALogP 3.12, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc2cc1C
InChIKey: MJJHRLLBIJQZCO-NDEPHWFRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using dextromethorphan as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.61, ALogP 7.18, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(NCc2ccccc2)cn1
InChIKey: VNDKSSOLKIUTSX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using fluorescent as substrate measured for 10 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 319.37, ALogP 2.92, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): S=C1Sc2ccccc2C2=NCCCN12
InChIKey: NPBNYYVWCOBLJR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.53, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 2A infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: QOEGOFYHVBZIQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human HEL cells assessed as reduction in cell proliferation
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 458.52, ALogP 3.42, HBA 8, HBD 1, PSA 107.52, QED 0.62
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase2 (unknown origin) using ICH-1 as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): Cc1cccc2nc(CSC(=S)NCc3cccnc3)cn12
InChIKey: SHLBJLRRZKJCRW-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 328.47, ALogP 3.35, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S constitutive proteasome beta 1 caspase-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: YOCHWMLSHMATRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): Cc1nnc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)o1
InChIKey: RPFRKCVXNUCBIT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2F)s1
InChIKey: BIRXGLNJESDGTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 1 uM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 364.8, ALogP 5.99, HBA 2, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: JEBHEQAGJNWHLB-OOUDVJKPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Ac-RM(O2)YRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3722.25
Compound (SMILES): COCOc1ccc2c(c1OCOC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NPWPMBBGPVNIJD-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 355.43, ALogP 3.4, HBA 5, HBD 0, PSA 40.16, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: NanoBRET (SGC-Frankfurt) (MAPK11)
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CCN(c3ncccc3Br)[C@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-CHWSQXEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in Rel-b cleavage
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1
InChIKey: AAEWPABKHHBJEI-FVUUGDKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.56, ALogP 4.3, HBA 7, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human EHMT1 expressed in Escherichia coli assessed as reduction in methylated histone H3 full length using histone H3 full length as substrate in presence of [3H] SAM incubated for 120 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): Cc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: LBRKPADINYILOC-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: AONLPKICQLHFDZ-SFHVURJKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 401.81, ALogP 1.77, HBA 6, HBD 3, PSA 118.26, QED 0.56
Compound (SMILES): Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1
InChIKey: YKWWNSXYYQEVED-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.33, ALogP 3.12, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(NCc2ccccc2)cn1
InChIKey: VNDKSSOLKIUTSX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorescent as substrate measured for 10 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 3718 nM (pChEMBL 5.429999828338623)
Descriptors: MW 319.37, ALogP 2.92, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): S=C1Sc2ccccc2C2=NCCCN12
InChIKey: NPBNYYVWCOBLJR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 234.35, ALogP 2.53, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 2B infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: QOEGOFYHVBZIQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human HT-2 cells assessed as reduction in IL-2-induced cell proliferation
Measurement: IC50 = 543.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.52, ALogP 3.42, HBA 8, HBD 1, PSA 107.52, QED 0.62
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3 (unknown origin) using Ac-DMQD-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): Cc1cccc2nc(CSC(=S)NCc3cccnc3)cn12
InChIKey: SHLBJLRRZKJCRW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 60 mins in presence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.47, ALogP 3.35, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of 20S immunoproteasome beta 1 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Cc1nnc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)o1
InChIKey: RPFRKCVXNUCBIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2F)s1
InChIKey: BIRXGLNJESDGTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 364.8, ALogP 5.99, HBA 2, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: JEBHEQAGJNWHLB-OOUDVJKPSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin) incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3722.25
Compound (SMILES): COCOc1ccc2c(c1OCOC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NPWPMBBGPVNIJD-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 8236 nM (pChEMBL 5.079999923706055)
Descriptors: MW 355.43, ALogP 3.4, HBA 5, HBD 0, PSA 40.16, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: NanoBRET (SGC-Frankfurt) (MAPK14)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a expressed in Escherichia coli assessed as reduction in methylated histone H3 full length using histone H3 full length level as substrate in presence of [3H] SAM incubated for 120 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): Cc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: LBRKPADINYILOC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: AONLPKICQLHFDZ-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.81, ALogP 1.77, HBA 6, HBD 3, PSA 118.26, QED 0.56
Compound (SMILES): Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1
InChIKey: YKWWNSXYYQEVED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.33, ALogP 3.12, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 3A infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: QOEGOFYHVBZIQG-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 458.52, ALogP 3.42, HBA 8, HBD 1, PSA 107.52, QED 0.62
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase7 (unknown origin) using Ac-LEHD-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human RPMI8226 cell lysates after 1 hr by coomassie brilliant blue staining-based fluorescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Cc1nnc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)o1
InChIKey: RPFRKCVXNUCBIT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: JEBHEQAGJNWHLB-OOUDVJKPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3722.25
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: NanoBRET (SGC-Frankfurt) (ABL1)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Inhibition of human SETDB1 expressed in sf9 insect cells assessed as reduction in methylated histone H3 full length level using histone H3 full length as substrate in presence of [3H] SAM incubated for 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1
InChIKey: YKWWNSXYYQEVED-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.33, ALogP 3.12, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 4A infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8 (unknown origin) using Ac-LEHD-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human RPMI8226 cell lysates after 1 hr by coomassie brilliant blue staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: NanoBRET (SGC-Frankfurt) (RIPK2)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of human TPMT expressed in Escherichia coli assessed as reduction in SAH level using 6-mercaptopurine as substrate in presence of SAM incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase C316Y mutant in HCV genotype 1A infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of caspase9 (unknown origin) using Ac-LEHD-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in human RPMI8226 cell lysates after 1 hr by coomassie brilliant blue staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: NanoBRET (SGC-Frankfurt) (RPS6KA5)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of wild type human INMT expressed in Escherichia coli using tryptamine as substrate in presence of SAM incubated for 30 mins by MTase-Glo assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 3629 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase S365A mutant in HCV genotype 1A infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B (332 residues) expressed in CHO cells using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 in human RPMI8226 cell lysates after 1 hr by coomassie brilliant blue staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: NanoBRET (SGC-Frankfurt) (CHEK2)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Mca-RPPGFSAFK (Dnp) as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77