lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)NC1=O
InChIKey: DACLEVVPQBZZJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.3, ALogP 1.36, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](Cc3cnn[nH]3)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: BBWAAJGWGNQGJH-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 835.83, ALogP 5.6, HBA 11, HBD 8, PSA 277.62, QED 0.06
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(NC=O)cc13
InChIKey: UMGSBUSUDCALIA-NJAFHUGGSA-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 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 284.4, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CCOC(C(F)(F)F)C3)nc2OCC(F)(F)F)c1
InChIKey: PDHXBDOHXTWFFT-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 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 507.43, ALogP 4.04, HBA 6, HBD 1, PSA 72.92, QED 0.57
Compound (SMILES): CC(n1cc(-c2cccn3cncc23)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: ZJAHPIIJVHRSJC-VGAJERRHSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.6, ALogP 3.18, HBA 9, HBD 1, PSA 85.28, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNC2CCOCC2)cc1Cl
InChIKey: GPQVNUAKDRRPNA-SAIUNTKASA-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.14, ALogP 8.31, HBA 4, HBD 1, PSA 54.28, QED 0.22
Compound (SMILES): CCCCN1C(=O)CC(c2ccccc2)n2nc(-c3ccc(OC)cc3)nc21
InChIKey: CGXPRGVYMCUJJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of recombinant human alpha1/beta2/gamma2 GABA receptor expressed in T-REX-CHO cells assessed as increase in current amplitude by whole-cell patch clamp assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 376.46, ALogP 4.08, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1nn(C)c2cc(Br)ccc12
InChIKey: IVTDNAIQKRHNET-ODGPQVTHSA-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 (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 540.51, ALogP 4.42, HBA 5, HBD 3, PSA 88.05, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCOCCOCCOCCOCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: TVPDUDWNHSUJAB-WWJSTBEWSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2703.08
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)C5CCC(F)(F)CN5)C4)c3F)C2=O)n1
InChIKey: CQPDXTXMEKGKCY-MLARANPPSA-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 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 624.01, ALogP 3.86, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): Cn1ccc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)n1
InChIKey: IZVCZEHUXYPTII-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): CC[C@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-LPHOPBHVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): 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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 504.64, ALogP 2.99, HBA 8, HBD 3, PSA 104.54, QED 0.37
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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 504.64, ALogP 2.82, HBA 8, HBD 3, PSA 104.54, QED 0.39
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 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: JEHLOQZLBYCBDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 396.43, ALogP 2.32, HBA 7, HBD 3, PSA 135.88, QED 0.45
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-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.4, ALogP 2.12, HBA 4, HBD 3, PSA 92.42, QED 0.76
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3/beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1686.98
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-QFBILLFUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B 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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CC(C)CNC1c2ccccc2C=Cc2ccccc21.Cl
InChIKey: HPEDQKJCUZRXMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human GluN1/GluN2B 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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.38, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.86
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: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 494.6, ALogP 5.22, HBA 5, HBD 3, PSA 110.15, QED 0.37
Compound (SMILES): Cn1ccc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)n1
InChIKey: IZVCZEHUXYPTII-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): CC[C@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-LPHOPBHVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): 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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1215.57
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: KQZJAHRSHUKVFD-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.4, ALogP 2.12, HBA 4, HBD 3, PSA 92.42, QED 0.76
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha3/beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1686.98
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-QFBILLFUSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C 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): 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 -40 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 22370 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.38, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CC[C@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-LPHOPBHVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 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): CC(C)CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: LIQSOUZRHHHVJX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.69, ALogP 3.99, HBA 5, HBD 3, PSA 93.78, QED 0.23
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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3/beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1686.98
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-QFBILLFUSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CC(C)CNC1c2ccccc2C=Cc2ccccc21.Cl
InChIKey: HPEDQKJCUZRXMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human GluN1/GluN2B receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -40 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 263.38, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Inhibition of rat alpha2/beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1686.98
Compound (SMILES): 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: P12390
Assay: Inhibition of rat alpha4/beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1686.98
Compound (SMILES): 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: P12390
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): 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: P43144
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): 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: P54646
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: P62812
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): 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: P40337
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): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)NC1=O
InChIKey: DACLEVVPQBZZJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.3, ALogP 1.36, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CCCCN1C(=O)CC(c2ccccc2)n2nc(-c3ccc(OC)cc3)nc21
InChIKey: CGXPRGVYMCUJJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of recombinant human alpha1/beta2/gamma2 GABA receptor expressed in T-REX-CHO cells assessed as increase in current amplitude by whole-cell patch clamp assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 376.46, ALogP 4.08, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)C5CCC(F)(F)CN5)C4)c3F)C2=O)n1
InChIKey: CQPDXTXMEKGKCY-MLARANPPSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
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 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 624.01, ALogP 3.86, HBA 7, HBD 2, PSA 95.39, QED 0.42
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: P62812
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 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: JEHLOQZLBYCBDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 396.43, ALogP 2.32, HBA 7, HBD 3, PSA 135.88, QED 0.45
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: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
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: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3/beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1686.98
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): Cc1cnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)nc1O
InChIKey: LRQKDZGMTDOQQM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 369.33, ALogP 0.26, HBA 8, HBD 4, PSA 144.75, QED 0.6
Compound (SMILES): O=C(O)c1sc2cc(F)sc2c1Cl
InChIKey: UXMBSHHPPVOPJU-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 236.68, ALogP 3.45, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): Cc1nc(N2Cc3cn(S(C)(=O)=O)nc3C2)nc(C)c1CC(=O)O
InChIKey: CZSCEICNXJHPHA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.39, ALogP 0.24, HBA 8, HBD 1, PSA 118.28, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: QYJNHEVAXNCZEE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at LBP of Androgen receptor LBD (unknown origin) by PolarScreen competitive binding assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): CC1(C)CCC(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIKey: HTHVSYTXIMZTBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.46, ALogP 1.77, HBA 5, HBD 3, PSA 98.74, QED 0.73
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@@H](C)O1
InChIKey: ZAOSGNPEASBQMT-IAGOWNOFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MYNJVIKNZIJLDS-KNCBKXQASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant incubated for 30 mins by fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 609.77, ALogP 5.54, HBA 5, HBD 2, PSA 104.81, QED 0.25
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): Clc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: LRUXPRYGFBWINI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.41, ALogP 5.95, HBA 5, HBD 0, PSA 45.4, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCC(O)CC5)nn4)cc3OC)nc2N1C1CCCC1
InChIKey: MILTWGLVWXMHDI-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 561.69, ALogP 3.27, HBA 11, HBD 2, PSA 124.77, QED 0.42
Compound (SMILES): COc1cncc(-n2cc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)cn2)c1
InChIKey: KIBHULUDCRHKAV-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
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 = 1 nM (pChEMBL 9)
Descriptors: MW 462.6, ALogP 3.41, HBA 8, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): COCn1cc(-n2c(C)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)c(Cl)cc32)cn1
InChIKey: CZTMIUXPPORYOV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 486.89, ALogP 4.49, HBA 7, HBD 2, PSA 107.61, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc([N+](=O)[O-])c(Br)c2)C1=O
InChIKey: LOZPHYDHFUYPNV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 466.63, ALogP 3.49, HBA 6, HBD 2, PSA 129.85, QED 0.39
Compound (SMILES): OC1CCC(NC2CCCC2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: KHBZHCXAPCGQPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 555.46, ALogP 4.87, HBA 6, HBD 2, PSA 119.97, QED 0.34
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC5CCCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: MVRDCAUTUWUHGW-GOSISDBHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
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 473.59, ALogP 3.17, HBA 9, HBD 2, PSA 109.67, QED 0.42
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)CCCN3C[C@H](NC(=O)[C@@H](N)CCCn4ccnc4N)C(C)(C)C3)CC1)C(C)(C)C1Nc3cc(C#N)ccc3C1C2=O
InChIKey: LFACPYSVTOIFOU-BFGHQLCRSA-N
Target: Sequestosome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13501
Assay: Inhibition of biotin-labeled Halo/His-tagged p62 (unknown origin) incubated for 30 mins by AlphaLISA competition assay
Measurement: IC50 <= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 763, ALogP 4.01, HBA 11, HBD 4, PSA 178.64, QED 0.21
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCNCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AZZQQYHJHRUKCO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 498.52, ALogP 4.01, HBA 9, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: MFABDPDCCCZHLI-AOHZBQACSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.56, ALogP 3.64, HBA 7, HBD 3, PSA 110.14, QED 0.42
Compound (SMILES): C[C@H](C(=O)NC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QSIPOUHRIQDWEE-ZTNYGJCJSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 490.69, ALogP 5.7, HBA 4, HBD 1, PSA 87.03, QED 0.55
Compound (SMILES): C[C@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: NRFPNWGRYUYKLF-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal his-tagged wild type human RORgammat LBD domain expressed in Escherichia coli assessed as dissociation constant by thermofluor assay
Measurement: Kd = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 602, ALogP 5.29, HBA 6, HBD 3, PSA 102.76, QED 0.39
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCNC(=O)NCCCCNC(=O)NCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: MKXAPAUXIMSGSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1048.08
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: CFTCAYADDWBOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1110.15
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(C)(C)C)cc2)cc1
InChIKey: FWBHYLWWBHKSOA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 4.38, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)NCc4cccnc4)c3Cl)c(N)n2)CC1
InChIKey: WLUIKKFJEWFASX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.04, ALogP 3.9, HBA 8, HBD 4, PSA 135.08, QED 0.4
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCCC2CCN(CCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN3CCC(CCNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: WDDIYSZJGLKVJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 81.38 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1192.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: DFKOBGVTEIVHSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 943.16, ALogP 5.23, HBA 14, HBD 3, PSA 187.48, QED 0.06
Compound (SMILES): Cn1nccc1Cc1ccc2c(c1)CCN([C@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@@H]1O)C2
InChIKey: KQBRZVZHHHSTLW-SVBPBHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
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 500.65, ALogP 3, HBA 7, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccc5[nH]ncc5c4)cc3s2)c1
InChIKey: XSGKEYITJAAGPZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.5, ALogP 5.38, HBA 4, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): CCc1cc(Nc2cc(C)no2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: ZGEYLFMEIOFXNI-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.53, ALogP 4.4, HBA 8, HBD 2, PSA 99.42, QED 0.59
Compound (SMILES): CNC1=NC(=O)C2(CCc3c(Br)cccc32)c2nc(C(F)(F)F)ccc21
InChIKey: KHYPNFQDJYAPLR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.22, ALogP 3.6, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cn1nc(C2CCCCC2)cc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIKey: GLJBTVIXTKSORT-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]ifenprodil from FLAG-tagged EBP (unknown origin) overexpressing human Expi293F cells measured after 20 mins by Microbeta microplate counter
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 408.57, ALogP 1.95, HBA 6, HBD 0, PSA 67.67, QED 0.76
Compound (SMILES): Cn1ncc(CC(=O)N(C[C@H]2CCCO2)C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)c1-c1ccccc1
InChIKey: BVBMIJOXTYCXSG-CMWXRPLHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 530.64, ALogP 4.58, HBA 5, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NN1CCc2[nH]c3ccccc3c2C1
InChIKey: OKZRNWVHOKWANH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 344.42, ALogP 1.72, HBA 4, HBD 4, PSA 97.46, QED 0.38
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: XRFCUHXSKFZBAX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 487.56, ALogP 2.63, HBA 6, HBD 2, PSA 98.12, QED 0.43
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCO3)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: IQUGZNGFZOOMEM-WSZKRTDOSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 595.1, ALogP 7.33, HBA 6, HBD 2, PSA 100.81, QED 0.2