lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 30 mins by LC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: XSQULRXVDIMIIO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 protein (unknown origin) by surface plasmon resonance (SPR) analysis
Measurement: Kd = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 499.59, ALogP 4.18, HBA 5, HBD 1, PSA 92.94, QED 0.51
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of MARK2 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cn[nH]c1
InChIKey: GYHSRDSBHMJDOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.53, ALogP 5.9, HBA 7, HBD 3, PSA 115.2, QED 0.29
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: PHD finger protein 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T6S3
Assay: Antagonist activity at PHF19 tudor domain (unknown origin) using UNC6957 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of His/MBP-tagged PARP-10 (809 to 1017 residues) (unknown origin) incubated for 18 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 45 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: KGEUXPBUKRRSJO-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.51, ALogP 3.88, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) measured after 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin)
Measurement: IC50 = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4/beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1686.98
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: RYANREMVNFJOSH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 protein (unknown origin) by surface plasmon resonance (SPR) analysis
Measurement: Kd = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.49, ALogP 3.4, HBA 4, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins by LC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cn[nH]c1
InChIKey: GYHSRDSBHMJDOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by automated patch clamp electrophysiological method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.53, ALogP 5.9, HBA 7, HBD 3, PSA 115.2, QED 0.29
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Antagonist activity at SETDB1 tudor domain (unknown origin) using H3K9Me2K14-Ac-biotin as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of His/MBP-tagged PARP-14 (1535 to 1801 residues) (unknown origin) incubated for 18 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: KGEUXPBUKRRSJO-UAPYVXQJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.51, ALogP 3.88, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) measured after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (unknown origin)
Measurement: IC50 = 5232 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1686.98
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate measured after 30 mins by LC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: PHD finger protein 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T6S3
Assay: Binding affinity to PHF19 tudor domain (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of His/MBP-tagged PARP-15 (481 to 678 residues) (unknown origin) incubated for 18 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate measured after 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of PARP11 (unknown origin)
Measurement: IC50 = 3752 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 30 mins by LC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Antagonist activity at G9a (unknown origin) by radiolabeled-SAM activity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in HEK293 cells by cAMP accumulation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate measured after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of PARP12 (unknown origin)
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins by LC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Antagonist activity at PRMT1 (unknown origin) by radiolabeled-SAM activity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at rat GLP-1R expressed in HEK293 cells by cAMP accumulation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (unknown origin)
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automated Q-patch clamp assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells by cAMP accumulation assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2 (unknown origin) expressed in HEK293 cells assessed as inhibition of ASP+ uptake incubated for 5 mins by fluorescence based analysis
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to human P2Y14R stably expressed in HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin recruitment
Measurement: EC50 = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of ABCB1-mediated multidrug resistance in human A2780 ADR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of ABCC1-mediated multidrug resistance in human NCI-H69AR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance transfected in dog MDCK-II-BCRP cells assessed as increase in SN-38-mediated cytotoxicity incubated for 72 hrs in presence of SN-38 by MTT assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T3U5
Assay: Reversal of ABCC10 (unknown origin) -mediated multidrug resistance transfected in human HEK293 MRP7 cells assessed as increase in paclitaxel-mediated cytotoxicity incubated for 68 hrs in presence of paclitaxel by MTT assay
Measurement: EC50 ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccccc13
InChIKey: IHBSVVZENGBQDY-IXDOHACOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 241.38, ALogP 3.37, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CCOCC1
InChIKey: ATLUDBYKBDQUBS-RPBOFIJWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.55, ALogP 5.17, HBA 4, HBD 0, PSA 34.59, QED 0.56
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(C(=O)Nc2ccccc2N)s1
InChIKey: LAFHWADDRBBACZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.66, ALogP 7.24, HBA 6, HBD 3, PSA 89.27, QED 0.19
Compound (SMILES): COc1cccc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: LXFVTLYKLBWOGI-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.6, ALogP 3.54, HBA 8, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CC[C@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-LPHOPBHVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@H](C)CO)cc1Cl
InChIKey: PLAKSSOKPNTDOR-OGZQLISNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.1, ALogP 7.51, HBA 4, HBD 2, PSA 65.28, QED 0.22
Compound (SMILES): Cc1cc(N2CC3COCC3C2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: QZLXQDAXBGMGOL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.44, ALogP 3.48, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: FYLSEOGRUPJESN-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 437.54, ALogP 2.15, HBA 6, HBD 4, PSA 106.59, QED 0.5
Compound (SMILES): CCn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: JKZCWSBCVVAWDE-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 504.64, ALogP 2.99, HBA 8, HBD 3, PSA 104.54, QED 0.37
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)C(C)(C)NC4=O)n2)CC1
InChIKey: UBPVHGGUCIFNOM-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 409.53, ALogP 3.08, HBA 6, HBD 3, PSA 88.17, QED 0.61
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CC[C@H](O)C1
InChIKey: AEUSQNFDADNCHQ-GPUOULLFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.55, ALogP 4.9, HBA 4, HBD 1, PSA 45.59, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C1=O
InChIKey: BRHLBDQZYXGHRJ-NACPNXDRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1335.02
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(C)cn3)s2)c(O)c2ccccc21
InChIKey: WFQXOCNQZPZBFT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus gyrase
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.46, ALogP 3.2, HBA 8, HBD 2, PSA 110, QED 0.54
Compound (SMILES): Cc1cc(N2CCOC(C(F)(F)F)C2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: MGKKEBAWGOYWGX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.45, ALogP 4.01, HBA 5, HBD 1, PSA 63.69, QED 0.67
Compound (SMILES): COc1cncc(-c2cn(C(c3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)C(F)(F)F)nn2)c1
InChIKey: GXVCSKIXSQYQTJ-FKSKYRLFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.55, ALogP 3.65, HBA 9, HBD 1, PSA 93.88, QED 0.5
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)cn3)nn2)c1
InChIKey: GBJZLSAUBZGVHZ-HXUWFJFHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.56, ALogP 3.15, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(C)(C)O)cc13
InChIKey: UTSTXHRPIFUUHM-KPFFTGBYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.46, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1cc(C(=O)NO)c[nH]1
InChIKey: KGUDWGIOUPMIEJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.49, ALogP 4.79, HBA 5, HBD 4, PSA 99.27, QED 0.25
Compound (SMILES): Cl.O=C([C@@H]1CCCCN1)N1Cc2ccc(-c3cccc(-c4ccc5c(c4)OCCO5)c3Cl)cc2C1
InChIKey: CEVYLCKUEDDPSH-JIDHJSLPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.99, ALogP 5.43, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCC(=O)O
InChIKey: JZBOHGPWUWIBQF-YADHBBJMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.53, ALogP 4.28, HBA 6, HBD 2, PSA 89.91, QED 0.52
Compound (SMILES): C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(C3)SCc3sc(N)c(C#N)c34)n2)C1
InChIKey: MGVNWOGPIFVJDH-YBEMNCNDSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 572.74, ALogP 2.66, HBA 12, HBD 2, PSA 127.66, QED 0.55
Compound (SMILES): Cc1cnn(C)c1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: LJWVGRXZLMBGLQ-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 504.64, ALogP 2.82, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): CCOc1cncc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: ILYPTVXNSHTVSF-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.61, ALogP 3.33, HBA 9, HBD 1, PSA 90.1, QED 0.51
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Br)cc3Br)c2cc1OC
InChIKey: PIRGZTMWOUNBGL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 463.13, ALogP 5.39, HBA 5, HBD 1, PSA 67.17, QED 0.56
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@](C)(O)C5CC5)C4)c3F)C2=O)n1
InChIKey: ZDGLVTACJZNVRK-IZLXSDGUSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 589.02, ALogP 3.64, HBA 7, HBD 2, PSA 103.59, QED 0.46
Compound (SMILES): C[C@@]12CCC(CCOS(=O)(=O)O)C[C@H]1CCc1ccccc12
InChIKey: PTSJSHWOVWLMKC-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4COCC4C3)nc2OCC(F)(F)F)c1
InChIKey: MIVRTXFDXSQWMC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.47, ALogP 3.35, HBA 6, HBD 1, PSA 72.92, QED 0.68
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(CC5CC5)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: LNUFMRLUHIBFIQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 519.68, ALogP 2.9, HBA 9, HBD 1, PSA 82.52, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: JEHLOQZLBYCBDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 396.43, ALogP 2.32, HBA 7, HBD 3, PSA 135.88, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccc1F
InChIKey: KMDWUVODGULBAL-RFYMFKDESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template/GTP/CTP/UTP/ATP-alpha-S as substrate mix incubated for 90 mins by Pyrophosphate Luminescence Detection Assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 493.07, ALogP 6.96, HBA 2, HBD 2, PSA 41.13, QED 0.36
Compound (SMILES): COc1cccc(-c2cccc([C@H]3C[C@@H]3c3cc(OCc4cccc(C#N)c4)c(CN[C@@H](C)C(=O)O)cc3Cl)c2C)c1
InChIKey: NUKJQXCIRNVFAU-VHCCWIOHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 581.11, ALogP 7.61, HBA 5, HBD 2, PSA 91.58, QED 0.19
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]4=C(/C=C/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)C)C(C)(C)c5c4ccc4ccccc54)cc3)cc2)c1
InChIKey: OQZONRANHSJFGM-SMWREMLRSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 1215.57
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: CAHNJGWWOFKKNE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 < 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 402.42, ALogP 4.53, HBA 4, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: KQZJAHRSHUKVFD-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 318.4, ALogP 2.12, HBA 4, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(N)(=O)=O)c4)n3)cc21
InChIKey: SZZMGLSADKOJKF-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.53, ALogP 2.7, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: QDXNYGSWAQBAPH-RUDCESOPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 987.16, ALogP 8.29, HBA 12, HBD 3, PSA 189.07, QED 0.07
Compound (SMILES): C=CC(=O)N(c1cc(OC)c(Cl)cc1Cl)c1c(C#N)cnc2cc(OCCCN3CCOCC3)c(OC)cc12
InChIKey: KZMMKMDKQXIRGU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.46, ALogP 5.38, HBA 8, HBD 0, PSA 97.15, QED 0.24
Compound (SMILES): CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC)CC3
InChIKey: PUJJFFPSBJLKGX-HOJAQTOUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.46, ALogP 4.16, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-QFBILLFUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC(=O)C5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: CECILEJUIDOESB-QGZVFWFLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2498 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.57, ALogP 2.55, HBA 9, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC(C)CNC1c2ccccc2C=Cc2ccccc21.Cl
InChIKey: HPEDQKJCUZRXMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human GluN1/GluN2A receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 263.38, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN1CCN(C(=O)NO)CC1
InChIKey: BNDIZEZCZQNTLX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.52, ALogP 3.95, HBA 5, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)N1CCN(C)CC1
InChIKey: TWLKGIUSRVFVSJ-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.55, ALogP 4.75, HBA 6, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNC(C)(C)C(=O)O
InChIKey: RLQQWUAMCSUYBN-PKTZIBPZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 488.58, ALogP 5.06, HBA 6, HBD 2, PSA 89.91, QED 0.46
Compound (SMILES): COc1cncc(-c2cn(Cn3ncc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: XSVHIFWTBVAOPE-LJQANCHMSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.55, ALogP 1.77, HBA 10, HBD 1, PSA 102.99, QED 0.55
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN2C[C@H](O)C[C@@H]2C(=O)O)cc1Cl
InChIKey: DIBQBGKUUAIAPT-QFXRWJHESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 593.12, ALogP 7.06, HBA 5, HBD 2, PSA 93.79, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)c1
InChIKey: ZFJUUJMDOPREPW-ALOJWSFFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.6, ALogP 5.22, HBA 5, HBD 3, PSA 110.15, QED 0.37
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIKey: MLLXTEZWYIBRKR-CQSZACIVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 494.48, ALogP 4.45, HBA 7, HBD 1, PSA 107.12, QED 0.44
Compound (SMILES): Cc1c(COc2cccc(CNC(CO)C(=O)NO)c2)cccc1-c1ccccc1
InChIKey: IWRLUEQYFDFWDV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by PD-1-Eu addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.48, ALogP 3.2, HBA 5, HBD 4, PSA 90.82, QED 0.32