lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(CC)C2
InChIKey: SQMHSWLGXCBUMO-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(C)(C)C2
InChIKey: ILKPCEUMMWYGGE-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(F)(F)C2
InChIKey: KCUPVQFZDAERQK-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.46, ALogP 2.54, HBA 7, HBD 3, PSA 108.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCSC2
InChIKey: NWUWNIDFNUNWCY-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.52, ALogP 2.21, HBA 8, HBD 3, PSA 108.35, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2
InChIKey: LYVXTVPWBIAERU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.45, ALogP 1.49, HBA 8, HBD 3, PSA 117.58, QED 0.66
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: QNCPQBFIQUQVFE-TWPVINNASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.51, ALogP 0.45, HBA 13, HBD 4, PSA 174.94, QED 0.3
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CHWBSSSPFNREAT-NNICEFRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 500.95, ALogP 1.1, HBA 13, HBD 4, PSA 174.94, QED 0.29
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IZCMXQFSKWYOTL-NNICEFRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 545.4, ALogP 1.21, HBA 13, HBD 4, PSA 174.94, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-BYZAXBFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-NRULZZDXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: ZDDPBFWHZOJFHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1001 to 1327 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.5, ALogP 2.74, HBA 6, HBD 1, PSA 105.98, QED 0.51
Compound (SMILES): C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIKey: NWGMIELHSCQGOG-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1001 to 1327 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 500.46, ALogP 3.81, HBA 6, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: FYNZNIRXAODRQU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 700.1, ALogP 4.54, HBA 9, HBD 1, PSA 134.67, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: DBDHNPSFILBIEX-IDNYSXLCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.58, ALogP 2.08, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CCCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: SKLZAZBJAPMPHI-FERBBOLQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.09, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2c(Cl)ccc3[nH]ccc23)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: FWMNUBBJKNQYHX-LMOVPXPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 473.09, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.54
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3[nH]ccc3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: DBPJWAZLNMDUCJ-NTISSMGPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: MBQJYUJUUCIPML-LMOVPXPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCOCC3)ccn12
InChIKey: LBUBPCSKFDKKFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human BRD7 by isothermal titration calorimetry
Measurement: Kd = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.42, ALogP 3.29, HBA 6, HBD 0, PSA 51.25, QED 0.53
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: Binding affinity to biotinylated C-terminal Avi/His-TEV-fused TAF1L bromodomain-2 (unknown origin) expressed in Escherichia coli by isothermal titration calorimetric analysis
Measurement: Kd = 3190 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: NLHCISCLHSDPBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cc(F)ccc2F)CC1
InChIKey: JTYRRLWDWNUVPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 438.54, ALogP 3.91, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cnn(C)c2)CC1
InChIKey: DHICCJDVBYVTJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.55, ALogP 2.37, HBA 6, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3ncccc23)CC1
InChIKey: NPOLKMCQMGALNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 453.61, ALogP 4.18, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: MSIBEULIAVFSHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 471.02, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIKey: HFILJVMGCLLRPV-YTCPBCGMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 644.78, ALogP 1.58, HBA 7, HBD 8, PSA 227.54, QED 0.05
Compound (SMILES): Cn1nc(O)c(CC(N)C(=O)O)n1
InChIKey: INIGHNGDJJNUCU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): Cn1nnc(O)c1CC(N)C(=O)O
InChIKey: TYIWZXWKUZWIIO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): Cc1c(-c2cccnc2)[nH]c2ccccc12
InChIKey: AOQRSYDGSPJRIH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cn1c(-c2cccnc2)c(C#N)c2ccc(Cl)cc21
InChIKey: XEXRJWZOURZUCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 267.72, ALogP 3.77, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)Oc1cncc(-c2c(C#N)c3ccccc3n2C)c1
InChIKey: JMCCZWAMXBITAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 2.3, HBA 6, HBD 0, PSA 88.22, QED 0.72
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1
InChIKey: UNQXIRZDOXDTMH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 preincubated for 10 mins with NADPH followed by protein addition measured after 90 mins by fluorometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.88, ALogP 3.2, HBA 5, HBD 1, PSA 87.78, QED 0.73
Compound (SMILES): O=S(=O)(NC(c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIKey: KMUUQMAWJDDNPP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Effect on human glucokinase activity after 60 mins by luciferase-based luminescence assay in absence of human GKRP
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.5, ALogP 4.66, HBA 5, HBD 1, PSA 77.77, QED 0.49
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: TYGYAUYMFQMBTE-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.01, ALogP 5.78, HBA 5, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1
InChIKey: JGZJHEIVVDMVFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.53, ALogP 3.81, HBA 6, HBD 1, PSA 75.76, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LNZYZAVDMUOOBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 413.52, ALogP 3.76, HBA 6, HBD 1, PSA 84.99, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(Cl)cc2)cc1
InChIKey: FEXBXMJXXABDQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.94, ALogP 4.4, HBA 5, HBD 1, PSA 75.76, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UKTLMQICPPERPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.5, ALogP 4.77, HBA 5, HBD 1, PSA 75.76, QED 0.62
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: SLMRXKYNFFZDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: DILMSJYJOSOLCR-DYRGRVSNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 534.36, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): Cc1ccc2[nH]c(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: GHIKRRXJYNSNNF-GOTSBHOMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.15, HBA 5, HBD 3, PSA 79.04, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: ISSOLUDHEZMZKW-UIOOFZCWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.59, ALogP 5.99, HBA 5, HBD 2, PSA 79.48, QED 0.34
Compound (SMILES): C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: MBAGUBQPZLMGBR-ILBGXUMGSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 567.05, ALogP 6.56, HBA 5, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: MBAGUBQPZLMGBR-NOZRDPDXSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 567.05, ALogP 6.56, HBA 5, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1
InChIKey: CNKIRALQQHARGB-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.08, ALogP 6.02, HBA 5, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(F)cccc4Cl)sc23)c1
InChIKey: MURUMLKNGZQLAO-DEOSSOPVSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 531.07, ALogP 6.15, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1
InChIKey: HVYUHSHGTJVIRH-QHCPKHFHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.09, ALogP 4.99, HBA 7, HBD 3, PSA 118.2, QED 0.31
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)c(F)cc4Cl)sc23)c1
InChIKey: QNKGCEXCZJKHPH-QFIPXVFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.08, ALogP 5.13, HBA 7, HBD 3, PSA 118.2, QED 0.3
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1
InChIKey: RYKXFQZROPRKSX-HSZRJFAPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.09, ALogP 4.99, HBA 7, HBD 3, PSA 118.2, QED 0.31
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1
InChIKey: IPVRCFZXAYJSOI-NRFANRHFSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.08, ALogP 4.39, HBA 8, HBD 3, PSA 131.09, QED 0.32
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1
InChIKey: FBKAQPKUCXZNGQ-QFIPXVFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 547.08, ALogP 5.13, HBA 7, HBD 3, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](C)NC(=O)[C@@H]1C3
InChIKey: XDVXQQDQFWVCAU-GOPGUHFVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: CYP Enzyme Inhibition Assay: Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective substrates (phenacetin for CYP1A2, amodiaquine for CYP2C8, diclofenac for CYP2C9, S-mephenytoin for CYP2C19, Dextromethorphan for CYP2D6, and midalozam for CYP3A4/5), and multiple concentrations of Compound (I-1) or Ko143 (0, 0.041, 0.12, 0.37, 1.11, 3.33, 10, and 30 uM) in 96-well plates. Reactions are initiated by the addition of β-NADPH (2 mM) and MgCl2 (3 mM) in 0.1-M potassium phosphate buffer, pH 7.4. Reactions are incubated for 12 minutes at 37° C., and then terminated by the addition of an equal volume of ACN containing 1-uM carbutamide (IS). The plates are refrigerated at approximately 4° C. for 15 minutes and then centrifuged in order to pellet the precipitated proteins.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.44, ALogP 2.54, HBA 3, HBD 2, PSA 74.43, QED 0.89
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: OVKYZSZLVDTHKH-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 543.6, ALogP 3.83, HBA 7, HBD 0, PSA 109.9, QED 0.31
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CASABOSNGORYTE-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 588.6, ALogP 3.74, HBA 9, HBD 0, PSA 153.04, QED 0.2
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YWRRVZYQZWHQKZ-HKUYNNGSSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant caspase 8 (unknown origin) using IETD-AFC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.5, ALogP 1.39, HBA 5, HBD 2, PSA 133.36, QED 0.69
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccccc2c1
InChIKey: ZDQUBYIEQLXZGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 408.4, ALogP 3.46, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2c(c1)CCCC2
InChIKey: GKZPYWFFVYSYAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-FRET assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.43, ALogP 3.18, HBA 4, HBD 1, PSA 76.13, QED 0.82
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cnc2ccccc2c1
InChIKey: DWICMVYFMPAZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 24 hrs by TR-FRET assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.39, ALogP 2.85, HBA 5, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: UROMPZIPIORZKO-PXNSSMCTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant caspase 8 (unknown origin) using IETD-AFC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.52, ALogP 1.4, HBA 6, HBD 2, PSA 142.59, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: ZWNFXBJAGVYQIA-UNMCSNQZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant caspase 8 (unknown origin) using IETD-AFC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 2.69, HBA 5, HBD 2, PSA 133.36, QED 0.63
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: QNCPQBFIQUQVFE-TWPVINNASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 466.51, ALogP 0.45, HBA 13, HBD 4, PSA 174.94, QED 0.3
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-BYZAXBFFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells measured by scintillation counting assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: ZDDPBFWHZOJFHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (667 to 1166 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.5, ALogP 2.74, HBA 6, HBD 1, PSA 105.98, QED 0.51
Compound (SMILES): C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIKey: NWGMIELHSCQGOG-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (667 to 1166 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 500.46, ALogP 3.81, HBA 6, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: FYNZNIRXAODRQU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 700.1, ALogP 4.54, HBA 9, HBD 1, PSA 134.67, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: DBDHNPSFILBIEX-IDNYSXLCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.58, ALogP 2.08, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3[nH]ccc3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: DBPJWAZLNMDUCJ-NTISSMGPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2 receptor expressed in CHO cells assessed as dopamine EC50 at 50 nM by [35S]GTPgammaS binding assay (Rvb = 225 +/- 45 nM)
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to BAZ2A in human HUT78 cell extract by chemoproteomic competition binding assay
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: NLHCISCLHSDPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIKey: HFILJVMGCLLRPV-YTCPBCGMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 644.78, ALogP 1.58, HBA 7, HBD 8, PSA 227.54, QED 0.05
Compound (SMILES): Cn1nc(O)c(CC(N)C(=O)O)n1
InChIKey: INIGHNGDJJNUCU-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA3 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): Cn1nnc(O)c1CC(N)C(=O)O
InChIKey: TYIWZXWKUZWIIO-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA3 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): Cn1c(-c2cccnc2)c(C#N)c2ccc(Cl)cc21
InChIKey: XEXRJWZOURZUCX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 267.72, ALogP 3.77, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1
InChIKey: UNQXIRZDOXDTMH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.88, ALogP 3.2, HBA 5, HBD 1, PSA 87.78, QED 0.73
Compound (SMILES): O=S(=O)(NC(c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIKey: KMUUQMAWJDDNPP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to human glucokinase by surface plasmon resonance analysis
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.5, ALogP 4.66, HBA 5, HBD 1, PSA 77.77, QED 0.49
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: SLMRXKYNFFZDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki >= 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: DILMSJYJOSOLCR-DYRGRVSNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.36, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: MBAGUBQPZLMGBR-ILBGXUMGSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 567.05, ALogP 6.56, HBA 5, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: MBAGUBQPZLMGBR-NOZRDPDXSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 567.05, ALogP 6.56, HBA 5, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1
InChIKey: CNKIRALQQHARGB-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 513.08, ALogP 6.02, HBA 5, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(F)cccc4Cl)sc23)c1
InChIKey: MURUMLKNGZQLAO-DEOSSOPVSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 531.07, ALogP 6.15, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1
InChIKey: HVYUHSHGTJVIRH-QHCPKHFHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 529.09, ALogP 4.99, HBA 7, HBD 3, PSA 118.2, QED 0.31
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)c(F)cc4Cl)sc23)c1
InChIKey: QNKGCEXCZJKHPH-QFIPXVFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 547.08, ALogP 5.13, HBA 7, HBD 3, PSA 118.2, QED 0.3
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1
InChIKey: RYKXFQZROPRKSX-HSZRJFAPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 529.09, ALogP 4.99, HBA 7, HBD 3, PSA 118.2, QED 0.31
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1
InChIKey: IPVRCFZXAYJSOI-NRFANRHFSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 530.08, ALogP 4.39, HBA 8, HBD 3, PSA 131.09, QED 0.32
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1
InChIKey: FBKAQPKUCXZNGQ-QFIPXVFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 547.08, ALogP 5.13, HBA 7, HBD 3, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](C)NC(=O)[C@@H]1C3
InChIKey: XDVXQQDQFWVCAU-GOPGUHFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: CYP Enzyme Inhibition Assay: Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective substrates (phenacetin for CYP1A2, amodiaquine for CYP2C8, diclofenac for CYP2C9, S-mephenytoin for CYP2C19, Dextromethorphan for CYP2D6, and midalozam for CYP3A4/5), and multiple concentrations of Compound (I-1) or Ko143 (0, 0.041, 0.12, 0.37, 1.11, 3.33, 10, and 30 uM) in 96-well plates. Reactions are initiated by the addition of β-NADPH (2 mM) and MgCl2 (3 mM) in 0.1-M potassium phosphate buffer, pH 7.4. Reactions are incubated for 12 minutes at 37° C., and then terminated by the addition of an equal volume of ACN containing 1-uM carbutamide (IS). The plates are refrigerated at approximately 4° C. for 15 minutes and then centrifuged in order to pellet the precipitated proteins.
Measurement: IC50 = 18470 nM (pChEMBL 4.730000019073486)
Descriptors: MW 355.44, ALogP 2.54, HBA 3, HBD 2, PSA 74.43, QED 0.89
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YWRRVZYQZWHQKZ-HKUYNNGSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6R6M4
Assay: Inhibition of USP17 in human HEK293T cells using fluorogenic substrate ub-rhodamine110 preincubated for 30 mins followed by substrate addition measured every 4 mins for 1 hr by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.5, ALogP 1.39, HBA 5, HBD 2, PSA 133.36, QED 0.69
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2c(c1)CCCC2
InChIKey: GKZPYWFFVYSYAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 24 hrs by TR-FRET assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.43, ALogP 3.18, HBA 4, HBD 1, PSA 76.13, QED 0.82
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: UROMPZIPIORZKO-PXNSSMCTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6R6M4
Assay: Inhibition of USP17 in human HEK293T cells using fluorogenic substrate ub-rhodamine110 preincubated for 30 mins followed by substrate addition measured every 4 mins for 1 hr by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.52, ALogP 1.4, HBA 6, HBD 2, PSA 142.59, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: ZWNFXBJAGVYQIA-UNMCSNQZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6R6M4
Assay: Inhibition of USP17 in human HEK293T cells using fluorogenic substrate ub-rhodamine110 preincubated for 30 mins followed by substrate addition measured every 4 mins for 1 hr by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 2.69, HBA 5, HBD 2, PSA 133.36, QED 0.63
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-BYZAXBFFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as cAMP level measured by enzyme immunoassay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: ZDDPBFWHZOJFHF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Inhibition of full length human PARP6 expressed in a Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.5, ALogP 2.74, HBA 6, HBD 1, PSA 105.98, QED 0.51
Compound (SMILES): C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIKey: NWGMIELHSCQGOG-ZDUSSCGKSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Inhibition of full length human PARP6 expressed in a Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 500.46, ALogP 3.81, HBA 6, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: DBDHNPSFILBIEX-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.58, ALogP 2.08, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3[nH]ccc3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: DBPJWAZLNMDUCJ-NTISSMGPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2 receptor expressed in CHO cells assessed as dopamine EC50 at 300 nM by [35S]GTPgammaS binding assay (Rvb = 225 +/- 45 nM)
Measurement: EC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B in human HUT78 cell extract by chemoproteomic competition binding assay
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): Cn1nc(O)c(CC(N)C(=O)O)n1
InChIKey: INIGHNGDJJNUCU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA4 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53