lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)COC1
InChIKey: ABIHXAXCZROWOV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 391.88, ALogP 3.18, HBA 6, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
InChIKey: YFKXIEKMGLBNSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 463.51, ALogP 4.22, HBA 7, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)cc1C(N)=O
InChIKey: GIOFUGBJPWWPNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.34, ALogP 3.88, HBA 2, HBD 2, PSA 68.11, QED 0.77
Compound (SMILES): O=c1ccc(-c2cc(C[C@]3(O)CC[C@@H](Cc4ccccc4)CC3)no2)c[nH]1
InChIKey: DQZJLHKLVZQNTE-LMTLIKQPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.45, ALogP 3.74, HBA 4, HBD 2, PSA 79.12, QED 0.72
Compound (SMILES): CC(C)C[C@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(N)=O
InChIKey: HHDXSZQPSZPOBP-MCEYFSPLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.66, ALogP 5.45, HBA 7, HBD 3, PSA 121.08, QED 0.27
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCC(F)(F)C2)cc1
InChIKey: VADDUBDLEFHZON-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 509.5, ALogP 5.01, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CNC(=O)c1c[nH]c2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIKey: PQVUDEGEQFDCRY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.48, ALogP 4.95, HBA 4, HBD 2, PSA 65.95, QED 0.48
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC1
InChIKey: POTBDGHOOGHHBA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 313.42, ALogP 3.75, HBA 1, HBD 0, PSA 20.08, QED 0.78
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CCCCC2)c1
InChIKey: ZEINOPMORWVRRD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 353.51, ALogP 4.77, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccccc3C(C(F)(F)F)N2)CC1
InChIKey: UVIIBPXEFXJQAV-LPUMFNMISA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 505.92, ALogP 4.64, HBA 5, HBD 2, PSA 83.38, QED 0.58
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: YDESBRPNQFQEGA-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 445.57, ALogP 3.42, HBA 5, HBD 3, PSA 83.85, QED 0.35
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1c(Br)cc(OC)c(OC)c1Br
InChIKey: FTAFLBDKDDVKGV-RKDXNWHRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(N4CCOCC4)ncn3)c(F)c2)no1
InChIKey: ZDZGAMPETOPQHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.48, ALogP 4.17, HBA 8, HBD 2, PSA 114.64, QED 0.59
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C(c3ccccc3)N3CCCC3)[nH]c(=O)c2s1
InChIKey: JHSCGTOSSCUERL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 391.5, ALogP 3.87, HBA 5, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCC(O)CO)C(=O)N2
InChIKey: GIEDBGFYGHINFT-LCLDVOFVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 381.39, ALogP 1.56, HBA 7, HBD 4, PSA 112.41, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H]1O
InChIKey: IKMDGHJXSXJWPV-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 680.71, ALogP 0.52, HBA 16, HBD 6, PSA 201.26, QED 0.13
Compound (SMILES): COc1cc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)cc(OC)c1O.[I-]
InChIKey: AKUBORSYJSIBQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.56, ALogP 2.67, HBA 6, HBD 2, PSA 69.28, QED 0.54
Compound (SMILES): CCS(=O)(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: JLGPAIMHGHXMTL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.74, ALogP 2.48, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(N)=O
InChIKey: SHJOTAYYSOIKMD-PDULFRILSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.47, ALogP 1.76, HBA 5, HBD 3, PSA 127.32, QED 0.6
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(Cl)ccc23)n1
InChIKey: CTBDAPMROQIBKY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: WZDSAEDQRWUJTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 306.39, ALogP 1.36, HBA 7, HBD 0, PSA 50.72, QED 0.84
Compound (SMILES): CCCCCCCC1OC1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIKey: JGYPSIUZIQZSFE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L peincubated for 5 mins followed by Z-FR-MCA addition by spectrofluorimetric method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 527.44, ALogP 5.39, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1
InChIKey: UFJMXZSKDQFGNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing human APP K595N/M596L double mutant assessed as decrease in amyloid beta 42 and amyloid beta 40 level after overnight incubation by ELISA method
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 379.42, ALogP 4.87, HBA 3, HBD 3, PSA 86.46, QED 0.42
Compound (SMILES): COc1ccc(C(F)(F)F)cc1COc1ccc(CCC(=O)O)cc1C
InChIKey: UUOBFCXKSUXTJS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 368.35, ALogP 4.62, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CC(C)N1CCN(CCCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: JQVTULFDKBHKEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.51, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HVFLRBFDTJSEGD-GKBXHDRSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 3458.8
Compound (SMILES): COc1ccc2c(Sc3cccc(C(=O)O)n3)c(C)n(-c3cnn(C)c3)c2c1
InChIKey: REWHUSNYVOKMSF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 394.46, ALogP 3.93, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCC3CCCc4ccccc43)ccc21
InChIKey: WSBVZMDUDHTIBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 431.58, ALogP 5.31, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1
InChIKey: LSGNVZAEAAZOEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.57, ALogP 4.15, HBA 7, HBD 3, PSA 127.82, QED 0.27
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: ABIDBNFWUQWIAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 572.63, ALogP 3.65, HBA 11, HBD 1, PSA 151.54, QED 0.3
Compound (SMILES): CCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WZCUZHMZOLSHJA-OAQYLSRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes after 80 mins by microbeta scintillation counting method
Measurement: EC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.43, ALogP 4.2, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KNILWRPNNZQVSM-STHRDQOLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 982.15, ALogP -4.06, HBA 15, HBD 13, PSA 402.53, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H]3CSSC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N3)C(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UMNQTBNJKUNGLZ-QUWXLVOKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 3982.63
Compound (SMILES): Cc1nc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)cc(N(C)C)n1
InChIKey: ZMWNZVPHESZOJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.3, ALogP 4.84, HBA 6, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: VGQHMTSLJFXLBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.42, ALogP 2.78, HBA 8, HBD 3, PSA 139.15, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc3c(OCc4ccccc4)nn(-c4ccccn4)c3c2)cc1
InChIKey: DKDKSOCZJGJGDY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.51, ALogP 5.68, HBA 5, HBD 1, PSA 77.24, QED 0.33
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3cccc(C(N)=O)c3)CC2)nc2ccsc12
InChIKey: SYSSHRQNMMNEQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 526.67, ALogP 5.58, HBA 8, HBD 3, PSA 125.95, QED 0.27
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: FTGAOPZDJRWUTG-FRSZACSASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 2.39, HBA 7, HBD 3, PSA 95.04, QED 0.37
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: LPRUCOCZSJHJNR-OAYFZSQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 901.04, ALogP -2.45, HBA 10, HBD 10, PSA 320.21, QED 0.07
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCOCC1
InChIKey: IBAXTMXGXUKMSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.24, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): COc1cc(CCC(=O)O)ccc1OCc1ccccc1SC(F)(F)F
InChIKey: HYMWZJABKYBGGK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.39, ALogP 4.9, HBA 4, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: HCULHXVLYCNDEI-QKRXBBJISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.45, ALogP 2.82, HBA 6, HBD 1, PSA 82.62, QED 0.89
Compound (SMILES): c1cc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)ccc1OCCCN1CCCC1
InChIKey: YMYJXFUPMPMETB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of CL264-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.6, ALogP 5.22, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): COc1cc(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1OCCSSCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VSRBQTZDUTXCJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.13, ALogP 4.59, HBA 7, HBD 2, PSA 67.95, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-YOEHRIQHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus expression system using fluorescent-polyGT as substrate preincubated for 10 mins followed by substrate measured after 1 hr in presence of 167 uM ATP by LanthaScreen TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O
InChIKey: VLPPPMQAGUVSRL-UMSFTDKQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 599.73, ALogP 6.5, HBA 5, HBD 3, PSA 100.55, QED 0.09
Compound (SMILES): OC(c1ccccc1)c1cncnc1Nc1ccc(F)cc1
InChIKey: PFPJEJXRUPCTAD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 295.32, ALogP 3.44, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2cccnc2)CC1
InChIKey: BXUKYBNPCSXYEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.41, ALogP 3.5, HBA 5, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cc(Br)ccc2c1
InChIKey: NPCKIKBZAYXMHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.5, ALogP 5.57, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CC(C)(C)n1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIKey: BTDDMUHPSLOMLQ-AWEZNQCLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.89, ALogP 3.1, HBA 7, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1
InChIKey: DYIRSNMPIZZNBK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Displacement of UNC5114-biotin tracer ligand from N-terminal 6His-tagged EED (1 to 441 residues) (unknown origin) expressed in Escherichia coli Rosetta2 BL21(DE3)pLysS cells measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 369.41, ALogP 2.4, HBA 8, HBD 1, PSA 102.39, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3c(-c4ccc(N5CCN(C)CC5)cc4)n(C)c4nccc(Cl)c34)cc2)CC1
InChIKey: GSCAMEBUQMNORC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 557.14, ALogP 5.14, HBA 6, HBD 1, PSA 56.64, QED 0.37
Compound (SMILES): COc1ncccc1-c1c(C2CC2)c2c(n1C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
InChIKey: VQOLKEMPAJVXHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET In-Vitro Binding Assay: All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 μL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 μL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30° C. for 35 minutes. Subsequently 4.5 μL per well detection mix (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 3 nM Eu-labeled anti-His6 antibody, 21 nM streptavidin-allophycocyanin) were added. After 35 minutes incubation at 30° C., plates were measured in a Perkin Elmer EnVision multilabel reader. Concentrations causing 50% inhibition (1050 values) were determined from percent inhibition values at different compound concentrations by non-linear regression analysis.
Measurement: IC50 < 11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 539.04, ALogP 6.04, HBA 7, HBD 0, PSA 77.55, QED 0.27
Compound (SMILES): CO[C@@]12CCC[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: RBHBHDMQEQBLQT-LTCOOKNTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 301.39, ALogP 2.22, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cnccn1)B(O)O
InChIKey: JZTQMQRUMQSZRC-ROUUACIJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 413.29
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: YZVGCOGDFKMVQC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(O)cc1)C(=O)O
InChIKey: GELHHLDBKJJPSS-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.22, ALogP 0.46, HBA 5, HBD 5, PSA 141.08, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(C#N)cc1)n2CCN1CCOCC1
InChIKey: XHZVBTGVNXFDQW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.56, ALogP 4.3, HBA 7, HBD 0, PSA 80.11, QED 0.41
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIKey: AIBTZGIRNIYBBE-OWOJBTEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 539.46, ALogP 5.23, HBA 5, HBD 2, PSA 87.9, QED 0.38
Compound (SMILES): Cc1cc(-c2ccoc2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: DKUQJFPELDXTEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 364.45, ALogP 4.13, HBA 4, HBD 1, PSA 75.02, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccoc4)cc3n2)C[C@H](C)O1
InChIKey: QNSAHCOQIWDQOU-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 400.5, ALogP 3.4, HBA 8, HBD 0, PSA 63.86, QED 0.67
Compound (SMILES): c1ccc(CCOc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIKey: UPGXKGJITNCYST-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 371.44, ALogP 4.1, HBA 5, HBD 2, PSA 75.72, QED 0.49
Compound (SMILES): CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: GJXLTDYVVAFRPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 3.66, HBA 6, HBD 3, PSA 85.52, QED 0.5
Compound (SMILES): Cc1ccc(Oc2ccc(N3CCC[C@H]3CC(=O)O)cc2)cc1
InChIKey: YGNWANUNGJNBAM-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 311.38, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(S(C)(=O)=O)CC4)c3)c2c1
InChIKey: HJDKAQTXEXFQQG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells after 90 mins by Western blot analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 415.52, ALogP 2.49, HBA 6, HBD 1, PSA 91.42, QED 0.69
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: SGXILMMYXOSMCZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 413.51, ALogP 4.91, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: VERSLSAMPJEQIQ-DPMMWBKBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in expressed in Escherichia coli(Rosetta) using cobra venom factor-factor B complex as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.44, ALogP 4.1, HBA 5, HBD 3, PSA 118.69, QED 0.51
Compound (SMILES): O=C(c1ccccc1O)n1nc(Nc2ccccc2)cc1-c1ccccc1O
InChIKey: CADYKNKPEWDIGJ-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 pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 371.4, ALogP 4.39, HBA 6, HBD 3, PSA 87.38, QED 0.5
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: RUCUMAJZZYCVKB-QABJIJTISA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of full-length mouse 11beta-HSD2 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.57, ALogP 4, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IYOQRDPWABOLLS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.44, ALogP 5.05, HBA 4, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)Oc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1
InChIKey: WTURSDNIJCLTQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.49, ALogP 3.51, HBA 8, HBD 1, PSA 134.49, QED 0.23
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)c1C
InChIKey: ORYKSMJPUQPUSH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.6, ALogP 4.45, HBA 8, HBD 3, PSA 111.72, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc(N)nc3[nH]cc(C#N)c23)cc1
InChIKey: PASZHMUXXHIBCC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 328.36, ALogP 1.45, HBA 6, HBD 3, PSA 137.55, QED 0.67
Compound (SMILES): COc1ccc(CCC2=NN(CCCN)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1.Cl
InChIKey: ADWGTQPYCZTWQM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 492.62, ALogP 5.98, HBA 4, HBD 1, PSA 71.16, QED 0.31
Compound (SMILES): CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: PUPDDGGPDGOPOG-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 334.86, ALogP 2.18, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): C[N+](C)(C)CCCc1ccc2ccoc2c1.O=C[O-]
InChIKey: GEIVTQXEOAEKFQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 218.32, ALogP 3.07, HBA 1, HBD 0, PSA 13.14, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccccc21
InChIKey: OJLFTGVMYJICFC-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.4, ALogP 1.48, HBA 6, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1
InChIKey: FOLNQCRAYGQBST-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.42, ALogP 3.93, HBA 3, HBD 2, PSA 50.94, QED 0.74
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)Nc4ccccc4)C3)c(N)c2c1C
InChIKey: PSPLJDQXSIOGQS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 396.48, ALogP 2.54, HBA 6, HBD 3, PSA 113.24, QED 0.63
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: JZITTWLVHKXCFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 429.97, ALogP 4.2, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): Cn1ncc(Nc2ccccc2)c(Cl)c1=O
InChIKey: DWVFDRCVLQRHME-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 235.67, ALogP 2.18, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): Cc1cc([C@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: TTWAYHJJEHLVNR-GFCCVEGCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 454.25, ALogP 3.6, HBA 5, HBD 0, PSA 63.39, QED 0.59
Compound (SMILES): CCc1cc(-c2ccc(-n3c(C)cc(/C=C4\SC(=O)NC4=O)c3C)cc2C#N)ccc1/C=C1\SC(=O)NC1=O
InChIKey: VUZDDASPTGVSIP-CPGLPWGESA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 554.65, ALogP 5.84, HBA 8, HBD 2, PSA 121.06, QED 0.38
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3cccc(F)c3)cc2NC1=O
InChIKey: GVCUPCDGRPSBKZ-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 578.6, ALogP 3.84, HBA 8, HBD 3, PSA 135.3, QED 0.29
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIKey: JGYPSIUZIQZSFE-LKXRKSRJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Uncompetitive inhibition of cathepsin L (unknown origin) peincubated for 30 mins followed by substrate Z-FR-MCA addition measured after 10 mins by spectrofluorimetric method
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 527.44, ALogP 5.39, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): Cc1oc(-c2cccc3ccccc23)nc1C(=O)N1CCC(CO)CC1
InChIKey: LIDXJEHZHKUNOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.65, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): COCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: KQVAWOMGNFKYNP-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 2703 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.42, ALogP 0.49, HBA 6, HBD 2, PSA 100.21, QED 0.76