lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1c2c(sc(-c3cn[nH]c3)c2Br)C(=O)NC1(C)C
InChIKey: PDYQEHZCPXKRDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.23, ALogP 2.82, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NCC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: NQWXKTSVIQGWSJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.61, ALogP 2.08, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): CN1C(=O)c2sc(-c3ccncc3)cc2NC1(C)C
InChIKey: MSKJCYHBOPUMST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 3.04, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(/N=N/c2ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1
InChIKey: SASONORBLLZQOA-ZAHVXGADSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1a/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of L-Glu and Gly-evoked currents under dark condition at -80 mV membrane potential by two electrode voltage-clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 765.02, ALogP 3.46, HBA 10, HBD 9, PSA 258.3, QED 0.03
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: AZDQPKKYASUZCZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.95, ALogP 5.75, HBA 4, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc12
InChIKey: XGFAWOAQXUCOCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human full length N-terminal GST/His6-tagged CDK5 (M1 to P292 residues)/N-terminal His6-tagged p25NCK (A104 to R307 residues) expressed in Sf9 insect cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ncc3c2)cnc1Cl)c1ccccc1
InChIKey: VFNUYVJFDQOTNJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc12
InChIKey: XGFAWOAQXUCOCE-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (M1 to A326 residues)/CyclinD1 (Q4 to I295 residues) expressed in Sf9 insect cells
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc12
InChIKey: XGFAWOAQXUCOCE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full length N-terminal GST/His6-tagged CDK7 (M1 to F346 residues)/N-terminal His6-tagged CyclinH (M1 to L323 residues)/N-terminal His6-tagged MAT1 (M1 to S306 residues) expressed in Sf9 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ncc3c2)cnc1Cl)c1ccccc1
InChIKey: VFNUYVJFDQOTNJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc12
InChIKey: XGFAWOAQXUCOCE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full length N-terminal GST/His6-tagged CDK9 (M1 to F372 residues)/N-terminal His6-tagged CyclinT1 (M1 to K726 residues) expressed in Sf9 insect cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: NTYAVUNEPXGZQJ-KXJMYDKTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1195.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-YYMPTMNFSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1489.82
Compound (SMILES): Cc1ccccc1COc1cccn2c(C3CCN(C)CC3)c(C)nc12.Cl.Cl
InChIKey: ZBHXOUPKVSXSIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 349.48, ALogP 4.34, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: JSHLVPHPAJFVPY-IXSVIWPTSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1531.85
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CN(C)CCN(C)C.Cl.Cl.Cl
InChIKey: PLWTYMXGYFNDGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.48, ALogP 3.22, HBA 5, HBD 0, PSA 33.01, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: AEQVCOSNZFARLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.49, ALogP 4.95, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3c(Br)cc(Br)cn23)cc1
InChIKey: UEVAWVLUFSBGAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 549.29, ALogP 7.02, HBA 5, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3c(Br)cc(Br)cn23)cc1
InChIKey: UEVAWVLUFSBGAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 549.29, ALogP 7.02, HBA 5, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc12
InChIKey: XGFAWOAQXUCOCE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full length N-terminal GST/His6-tagged CDK7 (M1 to F346 residues)/N-terminal His6-tagged CyclinH (M1 to L323 residues)/N-terminal His6-tagged MAT1 (M1 to S306 residues) expressed in Sf9 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): Cc1ccccc1COc1cccn2c(C3CCN(C)CC3)c(C)nc12.Cl.Cl
InChIKey: ZBHXOUPKVSXSIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 349.48, ALogP 4.34, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CN(C)CCN(C)C.Cl.Cl.Cl
InChIKey: PLWTYMXGYFNDGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.48, ALogP 3.22, HBA 5, HBD 0, PSA 33.01, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: AEQVCOSNZFARLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.49, ALogP 4.95, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1ccccc1COc1cccn2c(C3CCN(C)CC3)c(C)nc12.Cl.Cl
InChIKey: ZBHXOUPKVSXSIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 349.48, ALogP 4.34, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CN(C)CCN(C)C.Cl.Cl.Cl
InChIKey: PLWTYMXGYFNDGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.48, ALogP 3.22, HBA 5, HBD 0, PSA 33.01, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: AEQVCOSNZFARLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.49, ALogP 4.95, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1ccccc1COc1cccn2c(C3CCN(C)CC3)c(C)nc12.Cl.Cl
InChIKey: ZBHXOUPKVSXSIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 349.48, ALogP 4.34, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CN(C)CCN(C)C.Cl.Cl.Cl
InChIKey: PLWTYMXGYFNDGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.48, ALogP 3.22, HBA 5, HBD 0, PSA 33.01, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: AEQVCOSNZFARLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.49, ALogP 4.95, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: MKHUGLYTGSIIHJ-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 510.98, ALogP 4.88, HBA 5, HBD 1, PSA 92.26, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: HJAOIWPAMTUCCP-GWVAFBSZSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 assessed as reduction in enzyme activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 527.75, ALogP 8.24, HBA 5, HBD 1, PSA 83.91, QED 0.1
Compound (SMILES): COc1ncc(CC2CCOCC2)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2
InChIKey: HOIGPFAVELSPMQ-FYSMJZIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloidbeta level incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 459.56, ALogP 4.01, HBA 6, HBD 1, PSA 69.73, QED 0.75
Compound (SMILES): NC(=S)c1cccc(-n2cccc2)c1
InChIKey: LKZUYCBQOPNMNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.28, ALogP 2.11, HBA 2, HBD 1, PSA 30.95, QED 0.76
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: ARJPACNHEUQILB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 562.14, ALogP 4, HBA 8, HBD 0, PSA 79.62, QED 0.35
Compound (SMILES): C/C=C/C=C/c1c(CC=C(C)C)cc(CC=C(C)C)c(O)c1CO
InChIKey: JXRYYYLZGPTVQT-BLHCBFLLSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 326.48, ALogP 5.49, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC(C)c1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: FQFYXLCHFZGZPM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 273.29, ALogP 2.57, HBA 3, HBD 3, PSA 90.39, QED 0.8
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(O)C(F)(F)COC(C)=O)cc21
InChIKey: CMRBXDVXCFVXAS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 480.51, ALogP 4.57, HBA 6, HBD 2, PSA 84.58, QED 0.36
Compound (SMILES): COCCNc1cc(-c2cccc(C(=O)Nc3cn(C)nc3C(N)=O)n2)ccn1
InChIKey: PTBVSPPVENKGSB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 395.42, ALogP 1.29, HBA 8, HBD 3, PSA 137.05, QED 0.49
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCCn4cc(COc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1
InChIKey: MRRHEHIWXXJQQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) incubated for 1 hr by fluorescent polarisation based assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 748.75, ALogP 4.42, HBA 13, HBD 4, PSA 223.26, QED 0.09
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPYCJADXSLKPNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 3.07, HBA 7, HBD 0, PSA 62.97, QED 0.45
Compound (SMILES): OCc1ccc2c(-c3cccc4c3CNC4=S)cn(CCC(F)F)c2c1
InChIKey: CVYAYSSQUICKQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.44, ALogP 4.23, HBA 3, HBD 2, PSA 37.19, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: LSOVYTQCGHSENN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 296.29, ALogP 2.6, HBA 6, HBD 3, PSA 100.28, QED 0.51
Compound (SMILES): Cc1cccc2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c12
InChIKey: FQDICWBLLPWQMP-JULDFFDYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.5, ALogP 4.92, HBA 5, HBD 3, PSA 103.79, QED 0.41
Compound (SMILES): CSc1nnc(CCCO)n1-c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: LBOKBKLEZKVPEJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.67, ALogP 3.87, HBA 5, HBD 1, PSA 50.94, QED 0.66
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: BZEFQFHWSFQWKY-VVYXQXLMSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method
Measurement: Kd = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.12, ALogP -2.22, HBA 9, HBD 7, PSA 238.97, QED 0.2
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: WYYWGICABVGQJF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.81, ALogP 2.98, HBA 5, HBD 0, PSA 75.92, QED 0.59
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2ccc(-c3ccn[nH]3)cn2)C1
InChIKey: XWZZQGSFSWUAQX-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.32, ALogP 1.7, HBA 5, HBD 2, PSA 97.7, QED 0.84
Compound (SMILES): COc1ccc(-c2nc3c4nsnc4ccc3n2C)cc1Br
InChIKey: RNDGSENHPIUIGX-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 375.25, ALogP 4.02, HBA 6, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)OC(C)(C)C)cc21
InChIKey: CODSHOBZNYCJSM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.55, ALogP 5.69, HBA 5, HBD 2, PSA 76.38, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-c3cn4c(-c5cccc(O)c5)cnc4cn3)cn2)CC1
InChIKey: JZWJSJJCRBGBLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3141 nM (pChEMBL 5.5)
Descriptors: MW 386.46, ALogP 2.92, HBA 7, HBD 1, PSA 69.79, QED 0.58
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(-c3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: VBSMKEQICRNWJO-UIOOFZCWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 593.73, ALogP 1.61, HBA 13, HBD 5, PSA 156.43, QED 0.11
Compound (SMILES): CCCCCc1c(-c2ccccc2)nnn1[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: RXCIXBPTCJWHNX-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.48, ALogP 3.97, HBA 5, HBD 2, PSA 80.04, QED 0.34
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](O)COC)cc21
InChIKey: RKGXDZOVFDXVAW-JOCHJYFZSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 459.55, ALogP 3.08, HBA 6, HBD 3, PSA 96.61, QED 0.36
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CC(C)(C)C2
InChIKey: WFJITLLKLDYYLJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.45, ALogP 1.71, HBA 6, HBD 1, PSA 87.12, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccccc2)[nH]c2c(I)cccc12
InChIKey: WQZOQCNUCCPVTE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide substrate in presence of [gamma-33P]-ATP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.16, ALogP 4.31, HBA 1, HBD 1, PSA 39.58, QED 0.66
Compound (SMILES): Fc1ccc(N2CCN(c3c4ccccc4nc4c(Cl)cccc34)CC2)cc1
InChIKey: VFFRWMYXCLGOKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse brain
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.88, ALogP 5.51, HBA 3, HBD 0, PSA 19.37, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2cc(CNCCO)cn3ccnc23)cccc1-c1ccccc1
InChIKey: NZNRUTSWJWBCNB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.64, HBA 5, HBD 3, PSA 78.66, QED 0.41
Compound (SMILES): Nc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1
InChIKey: KTWJPYVRYQJIGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 276.25, ALogP -0.71, HBA 6, HBD 4, PSA 130.21, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCN3CCOCC3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: BRPQEBINRWIUOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.97, ALogP 2.33, HBA 8, HBD 1, PSA 116.75, QED 0.5
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)cnc5[nH]4)cn3)cn2)CC1
InChIKey: UNWXUCUCEFLFIK-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.48, ALogP 5.51, HBA 6, HBD 2, PSA 113.88, QED 0.36
Compound (SMILES): Oc1cc(-c2ncc(-c3ccc(OCc4ccccc4)cc3)o2)c(Br)c(Br)c1O
InChIKey: PIAPIIJKJGOASY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 517.17, ALogP 6.52, HBA 5, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): COc1ccc2c(=O)n(CCc3ccccc3)sc2c1
InChIKey: MRMCJJYBKFOFRG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 512.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.37, ALogP 3.31, HBA 4, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCC(c3noc(C(F)(F)F)n3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: OSFYKARRZMRFHT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.42, ALogP 2.17, HBA 8, HBD 1, PSA 122.8, QED 0.63
Compound (SMILES): CCOc1ccc(Nc2ncnc3sc(C(=O)O)c(C)c23)cc1
InChIKey: MNIMZVZAVGJJQU-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 329.38, ALogP 3.84, HBA 6, HBD 2, PSA 84.34, QED 0.74
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CC(F)(F)C5)C4)cc3)C2)CC1
InChIKey: LAHJBSUOBULURD-HHKHNSFJSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 827.03, ALogP 4.63, HBA 9, HBD 1, PSA 105.74, QED 0.27
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)OC[C@H](CO)NC4=O)c2)cc1
InChIKey: ITXZWCXXSSFGNP-SFHVURJKSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.57, ALogP 2.26, HBA 7, HBD 3, PSA 134.85, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CC(C(F)(F)F)CC(C(F)(F)F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FWUPPZZWIBMNAF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.35, ALogP 2.72, HBA 6, HBD 1, PSA 88.29, QED 0.59
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3-c3cccnc3)c(N)nc2n1
InChIKey: XATKDWNHLXUCPF-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 348.8, ALogP 3.57, HBA 6, HBD 2, PSA 103.6, QED 0.57
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(N)(=O)=O)CC3)c3cc(N)ccc23)c1
InChIKey: SQGFCNMCXVDFIT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.57, ALogP 2.37, HBA 5, HBD 3, PSA 120.37, QED 0.43
Compound (SMILES): COC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: MUEIBUHFCMKAMK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 341.75, ALogP 3.41, HBA 5, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): Cc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc(C2CC2)nc1
InChIKey: QCEGDJYFMIKMES-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.51, ALogP 3.69, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): COc1cc(CCn2cncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)cc(OC)c1
InChIKey: ASHKJLPQEGTJOZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 2.42, HBA 7, HBD 0, PSA 90.73, QED 0.53
Compound (SMILES): CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: BAEUBYUDIYWBPI-WJGVLMFHSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 770.88, ALogP 1.89, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: ILSQZDCVJPCWKM-GOSISDBHSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.49, ALogP 2.47, HBA 8, HBD 2, PSA 94.73, QED 0.46
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)CC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: KIZYJCJRGQJEDS-NIJLKUOMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 547.74, ALogP 3.23, HBA 5, HBD 3, PSA 107.77, QED 0.4
Compound (SMILES): c1cncc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIKey: HBDUYLLKMYVUNT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.43, ALogP 3.6, HBA 7, HBD 1, PSA 90.1, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC(N)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: IFSRLALWNRZNIR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch clamp electrophysiology method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 3.58, HBA 5, HBD 2, PSA 98.13, QED 0.67
Compound (SMILES): CCCC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: WZJWUFBHESGOMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 527.53, ALogP 6.54, HBA 6, HBD 3, PSA 109, QED 0.21
Compound (SMILES): O=P(O)(Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)C2)c1ccccc1
InChIKey: FKZLCLJKGFLTTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P29074
Assay: Inhibition of recombinant human N-terminal GST-tagged MEG1 catalytic domain (637 to 926 residues) expressed in Escherichia coli using p-nitrophenol as substrate preincubated with substrate for 5 mins followed by enzyme addition
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1040.92
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CCCO3)ccc21
InChIKey: XNIZGEFJXNDHLS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.52, ALogP 5.71, HBA 5, HBD 1, PSA 69.28, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCN2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)cc1
InChIKey: FDTLPRMIVMUNSD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 587.54, ALogP 7.08, HBA 4, HBD 1, PSA 66.48, QED 0.25
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C#N)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: WAWJDYNBWNPOOP-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.64, ALogP 3.54, HBA 8, HBD 1, PSA 100.29, QED 0.35
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIKey: MVUXQRUVIQNHEW-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 448.93, ALogP 3.27, HBA 6, HBD 1, PSA 94.47, QED 0.58
Compound (SMILES): Nc1cccc(F)c1C(=O)N1CCC[C@H]1B(O)O
InChIKey: GMNSHHMCKVNCCR-VIFPVBQESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 252.05
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: TYGGCMYBIPLBQD-RTBURBONSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.53, ALogP 2.98, HBA 7, HBD 5, PSA 169.41, QED 0.09
Compound (SMILES): COc1cc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc(OC)c1
InChIKey: XSXAVZJQGIZHKP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.985 nM (pChEMBL 9.010000228881836)
Descriptors: MW 354.41, ALogP 1.9, HBA 6, HBD 2, PSA 75.72, QED 0.85
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccncc1
InChIKey: SDDJYGNIRSAJLJ-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 2599 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.31, ALogP 1.3, HBA 6, HBD 2, PSA 112.51, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: PZNIQGLCFGPNCA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 129.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.51, ALogP 4.37, HBA 6, HBD 2, PSA 81.07, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: WBFBQDAAAKLBHB-ONJFZGEYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin) using Ac-NLTR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3395.94
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2c(F)cccc2F)CC1
InChIKey: IFTXAFRXFPDKBL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.49, ALogP 3.81, HBA 6, HBD 1, PSA 81.49, QED 0.6
Compound (SMILES): CCn1c2c(c3ccccc31)CCN(C(=O)c1cccc(OC)c1)C2c1ccc(Cl)c(Cl)c1
InChIKey: JDEGGXLRMJLZFQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.41, ALogP 6.76, HBA 3, HBD 0, PSA 34.47, QED 0.32
Compound (SMILES): CN1CCN(CCN2Cc3cc(-c4ccc(-c5cncc(NS(=O)(=O)c6ccc(F)cc6F)c5)s4)ccc3C2=O)CC1
InChIKey: PSJZBYGXMOMNPP-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.72, ALogP 4.76, HBA 7, HBD 1, PSA 85.85, QED 0.31