lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)noc(=O)c32)C1
InChIKey: AFOCMCXEXNOFCW-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 3.78, HBA 8, HBD 1, PSA 116.48, QED 0.45
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.Cl
InChIKey: ATAGNEQOVPGVSV-BXGDTPBJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.62, ALogP 6.32, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4cccn4C)nc3)ncnc2cc1OCCCNC1CCCC1
InChIKey: BNEVROJYJXVARX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.61, ALogP 4.06, HBA 10, HBD 3, PSA 128.11, QED 0.25
Compound (SMILES): O=Cc1nc2c(C(=O)Nc3ccc(C(F)(F)F)cn3)cccc2cc1O
InChIKey: AGAIPYOYLQSXCV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 361.28, ALogP 3.42, HBA 5, HBD 2, PSA 92.18, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(O)c2)c1F
InChIKey: OHPGMZBNBHNXPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 452.39, ALogP 4.7, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)CC1
InChIKey: RRTSJQHYOHZSAR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 521.67, ALogP 4.59, HBA 7, HBD 3, PSA 101.65, QED 0.29
Compound (SMILES): CCCCCCOc1cc(C)c2ccccc2c1CNCCC(=O)O
InChIKey: YVYVMOUCDLQYEP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 343.47, ALogP 4.67, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: JBMFUTZFKCPWOQ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells after 4 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.51, ALogP 2.44, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): O=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1F
InChIKey: MOOARNYDOKGVQG-MRXNPFEDSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 518.92, ALogP 5.43, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cnc4[nH]nc(-c5cc6c(-c7ccncc7)cncc6[nH]5)c4c3)c2)C1
InChIKey: RDNJPAIAMCWXMQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.54, ALogP 5.47, HBA 6, HBD 2, PSA 99.27, QED 0.32
Compound (SMILES): CN(Cc1ccc2c(c1)CCCO2)c1nnc(-c2ccc(-c3ccccc3Cl)cc2)o1
InChIKey: DCXGLZTZRFVNQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.92, ALogP 6.02, HBA 5, HBD 0, PSA 51.39, QED 0.39
Compound (SMILES): CCC(=O)N(Cc1cccs1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1
InChIKey: XQGVSLZEYOIFTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 4325 nM (pChEMBL 5.360000133514404)
Descriptors: MW 505.68, ALogP 5.21, HBA 5, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): NC(=O)Cc1cc2cc(Cl)ccc2[nH]1
InChIKey: AYCSZDPBMGYTQA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 208.65, ALogP 1.85, HBA 1, HBD 2, PSA 58.88, QED 0.78
Compound (SMILES): OCc1nnc(-c2ccccc2)o1
InChIKey: PZJYBNBHJONRLK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 176.17, ALogP 1.23, HBA 4, HBD 1, PSA 59.15, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIKey: SLTYUGFCLPBBQC-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 514.61, ALogP 3.53, HBA 6, HBD 2, PSA 122.19, QED 0.42
Compound (SMILES): CC(C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F)C1COC1
InChIKey: KAKHWYXRXADBMY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 638.72, ALogP 4.8, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(C#N)ccc32)nc1N
InChIKey: GWPPRVRHGLKKCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 446.45, ALogP 2.78, HBA 9, HBD 2, PSA 148.97, QED 0.49
Compound (SMILES): NCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: GGOPLEZJCSAANI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 279.3, ALogP 0.8, HBA 6, HBD 2, PSA 81.11, QED 0.68
Compound (SMILES): CC(O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIKey: XZDPIMOXXTUESE-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.84, ALogP 3.56, HBA 7, HBD 3, PSA 117.85, QED 0.47
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccn1)c1ccc2ccccc2c1
InChIKey: MXIKPNWJFPZIEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.48, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2cc(O)cc(O)c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: PZIMSFYWCFYPLQ-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.67, ALogP 5.81, HBA 5, HBD 4, PSA 99.02, QED 0.41
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(C#N)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: OBBIVOUGEHMNJH-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 373.77, ALogP 2.04, HBA 6, HBD 1, PSA 92.19, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OLTNFDKFRARNRD-MWOGZMQZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1240.49
Compound (SMILES): O=C(Nc1ncncn1)NC12CC3CC(CC(C3)O1)C2
InChIKey: GLPYCPUCLLCUJB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 275.31, ALogP 1.3, HBA 5, HBD 2, PSA 89.03, QED 0.85
Compound (SMILES): Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(Cl)c3)c2)nn1
InChIKey: LKJCXELXJGTDQD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 378.82, ALogP 3.57, HBA 6, HBD 1, PSA 77.63, QED 0.59
Compound (SMILES): Cn1ccc2cc(C(=O)Nc3cccc4c3N(Cc3ccc(OC5CCNCC5)cc3)CCC4)ccc21
InChIKey: VQYNLVKGKRBJAN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 25.64 nM (pChEMBL 7.590000152587891)
Descriptors: MW 494.64, ALogP 5.51, HBA 5, HBD 2, PSA 58.53, QED 0.37
Compound (SMILES): Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Br)cc3)cc2s1
InChIKey: NYWKXJGIIJBUTD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 476.4, ALogP 4.01, HBA 6, HBD 2, PSA 83.72, QED 0.58
Compound (SMILES): O=C(NO)c1cnc(N2CCc3ncccc3C2)c(F)c1
InChIKey: XXAQODIHBXJOPG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using luminescent substrate by HDAC-Glo assay
Measurement: IC50 = 0.595 nM (pChEMBL 9.220000267028809)
Descriptors: MW 288.28, ALogP 1.3, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CSCc1cc(=O)c(O)co1
InChIKey: LYWOMZONLUGEPF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 172.2, ALogP 1.21, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=C1c2cc(O)ccc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: ZRDWJCISGUNPDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 343.7, ALogP 2.54, HBA 6, HBD 1, PSA 85.08, QED 0.57
Compound (SMILES): CC(C)NNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: KFEITKITLIVSCT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(C(=O)NCCNC(=O)c3ccc(C(c4cc5c(cc4O)OCO5)N4CCCCC4)cc3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: ZENSIVFDQSTIJB-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 747.65
Compound (SMILES): C=C(C)c1cn(-c2ccccc2F)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12
InChIKey: YFFHWUYAMOGJEU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH (30 to 390 residues) expressed in Escherichia coli using dihydroorotate as substrate and CoQ10 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 < 0.169 nM (pChEMBL 9.772000312805176)
Descriptors: MW 438.43, ALogP 3.16, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): Nc1ccc2c(c1)N(CCCCN1CCN(c3cccc4sccc34)CC1)S(=O)(=O)CC2
InChIKey: MDHWQDYGWGZBFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.66, ALogP 3.78, HBA 6, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): CC1=CCN(C(=O)c2cc(C#N)c(O)c(C(F)(F)F)c2)C1
InChIKey: VTEKWXJGGGEZCP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 296.25, ALogP 2.68, HBA 3, HBD 1, PSA 64.33, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C#N)CC1
InChIKey: NKFZWJFQHSGCNX-NSHDSACASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.38, ALogP 2.1, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C(C)C)nc23)c1Cl
InChIKey: VOSYIEIWSKIGQB-QFIPXVFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 602.54, ALogP 5.33, HBA 7, HBD 1, PSA 106.42, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(OCCN4CCCCC4)ncc3C2)c(O)cc1O
InChIKey: QSRCOVWTHJTHJY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.54, ALogP 3.07, HBA 7, HBD 2, PSA 99.02, QED 0.71
Compound (SMILES): Cc1nc(Cc2ccccc2)sc1-c1cc[nH]n1
InChIKey: FQBQXRYFBYMHKA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 > 425000 nM (pChEMBL 3.371999979019165)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N[C@@H](C)c1ccc(CN3CCC(Cc4ccc(-n5c(O)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)cc1)c1nnc(C)n1-2.Cl
InChIKey: SHAUIPIFMNSLGO-CDQPMMNHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 BD1 and BD2 expressed in Escherichia coli BL21 incubated for 2 hrs under shaking condition by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 924.57, ALogP 10.01, HBA 13, HBD 4, PSA 166.81, QED 0.09
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCCC(F)(F)F)n2)C1
InChIKey: IXCVRIBZMYFMJB-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 471.52, ALogP 4.56, HBA 5, HBD 2, PSA 91.76, QED 0.51
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)NC1(C#N)CC1
InChIKey: IRZHJAGVDPAPOG-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.33, ALogP 2.31, HBA 4, HBD 2, PSA 99.06, QED 0.72
Compound (SMILES): S=C([S-])OC1CC2CCC1C2.[K+]
InChIKey: CCCNUHCTROYFDH-UHFFFAOYSA-M
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Inhibition of Bacillus cereus phospholipase C by amplex red assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 188.32, ALogP 2.41, HBA 2, HBD 1, PSA 9.23, QED 0.5
Compound (SMILES): Cc1cc(F)cnc1N1CCCN(C(=O)CCCc2cccc3ncccc23)CC1
InChIKey: WEHKFHCZKXDXEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)c1ccc2c(c1)OCCO2.O=C(O)C(F)(F)F
InChIKey: QVOGMCLMSIOZGG-GNAFDRTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 7323 nM (pChEMBL 5.130000114440918)
Descriptors: MW 571.7, ALogP 3.25, HBA 7, HBD 4, PSA 149.92, QED 0.28
Compound (SMILES): COc1c(C)n(-c2ccc(S(=O)(=O)N3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: DOJLKAOUCFHQSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 22.11 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.56, ALogP 2.4, HBA 6, HBD 0, PSA 71.85, QED 0.73
Compound (SMILES): COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3cc(OC)cc(OC)c3)n2)cc1
InChIKey: PMSZIRCGJPGHCT-CJRSTVEYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 507.55, ALogP 2.94, HBA 9, HBD 3, PSA 125.09, QED 0.42
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(O)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: NTNICGXTJVITDR-QASNXKAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 528.06, ALogP 5.63, HBA 6, HBD 2, PSA 91.96, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3cc(O)cc(C)c3O2)c1
InChIKey: WWOYMCMUKJEMPU-JFKYVIAOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 545.76, ALogP 8.29, HBA 4, HBD 2, PSA 67.79, QED 0.2
Compound (SMILES): COC(=O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: IKKKGQFAOCPSQY-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 656.6, ALogP 5.14, HBA 7, HBD 0, PSA 109.77, QED 0.14
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCC[C@@H](c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: TZFWMOZOJWCFDT-IQGLISFBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.52, ALogP 5.31, HBA 3, HBD 3, PSA 95.66, QED 0.17
Compound (SMILES): Cc1cc(C)cc(Nc2cc(-c3ccco3)cc3c2c(=O)[nH]c2ccccc23)c1
InChIKey: NSMJWZNMHGYXQW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 380.45, ALogP 6.3, HBA 3, HBD 2, PSA 58.03, QED 0.36
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ccnn23)C1
InChIKey: NQOBCGNEXNXNCO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.5, ALogP 4.63, HBA 5, HBD 0, PSA 50.5, QED 0.63
Compound (SMILES): O=c1cc(CO)oc(C(Nc2nccs2)c2ccccc2)c1O
InChIKey: ORPGRBXPGODSFW-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 330.37, ALogP 2.5, HBA 7, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): Cc1noc(C2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)CC2)n1
InChIKey: URSXOBYXPHPCEM-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: ATX Assay: Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained from Invitrogen Life Technologies (Paisley, UK) and dissolved in DMSO to 10 mM. Choline oxidase and horseradish peroxidase (HRP) were obtained from Sigma Aldrich (Dorset, UK) and dissolved in HBSS to 20 U/ml and 200 U/ml respectively. All reagents were stored at −20° C. in single use aliquots. All experimental measurements were performed in assay buffer made up immediately prior to use (HBSS, 0.01% BSA essentially fatty acid free).Protein Recombinant human ATX was prepared at Novartis (Basel, CH) in a human embryonic kidney (HEK) cell preparation, and stored in single use aliquots of 26 mg/ml (26 μM) stocks stored at −80° C.Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVision (Fluorescence Intensity/Absorbance Monochromator) or Tecan Infinite 200 PRO series plate reader was used to detect change in fluorescent intensity.Assessing ATX inhibition ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.Data analysis Slope data was exported to Graphpad prism (Graphpad software, San Diego, Calif.)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 461.45, ALogP 3.16, HBA 8, HBD 0, PSA 102.83, QED 0.54
Compound (SMILES): Cc1cc(Nc2c(F)cccc2F)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: XNKBKBXPQZOMIJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.45, ALogP 4.62, HBA 7, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)Nc1cccc(NS(C)(=O)=O)c1
InChIKey: NBNRNLVNMYMBIK-KXTWHKPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 502.59, ALogP 2.9, HBA 7, HBD 3, PSA 137.93, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1
InChIKey: ZSMOTGGOUUIFRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 454.41, ALogP 5.4, HBA 7, HBD 0, PSA 71.29, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccc(C(N)=O)cc1
InChIKey: GIPATWDBLFRMHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 1.4, HBA 5, HBD 4, PSA 136.54, QED 0.48
Compound (SMILES): CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1
InChIKey: QTCSXAUJBQZZSN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using fluorogenic substrate by fluorescence microplate reader assay
Measurement: IC50 = 128.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.42, ALogP 5.12, HBA 6, HBD 1, PSA 94.05, QED 0.43
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Oc3cc(OC4CCN(C(=O)OCc5ccccc5)CC4)ncn3)cc2)S1
InChIKey: INVVHGZIPUFIOP-HMAPJEAMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 532.58, ALogP 4.77, HBA 9, HBD 1, PSA 119.95, QED 0.43
Compound (SMILES): C=C1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C
InChIKey: OUOAEJCTWDEGOG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as effect on kynurenine level incubated for 48 hrs by p-dimethylaminobenzaldehyde based assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 240.26, ALogP 2.89, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): Cc1cc(Br)ccc1C(=O)NC1=NC(=O)CN1
InChIKey: YRFNAZUPWXJAAT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 296.12, ALogP 0.97, HBA 3, HBD 2, PSA 70.56, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cccc(O)c1
InChIKey: KFBDORGJTDHYMX-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.73, ALogP 7.01, HBA 3, HBD 2, PSA 58.56, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: RNZDHDCAZNLNMJ-IOAGPFFHSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 3750.26
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccnn3c2=O)cc1
InChIKey: TVFPTDHVUXWIMG-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.35, ALogP 1.08, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: VSPNRLTXQWUKTE-SWTPTLTESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2633
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](Cc2nnc(N)o2)NC(=O)[C@@H](C)c2ccccc2)cc1.Cl
InChIKey: AZSDWPXJLOLACA-WUZJXDRUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.53, ALogP 4.28, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccccc2)CCCC1
InChIKey: UNNYRSILELJUBF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.37, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc12)c1ccccc1
InChIKey: OHEXVCGIWQTXCY-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.47, ALogP 3.45, HBA 5, HBD 3, PSA 113.76, QED 0.48
Compound (SMILES): CC(C)COc1ccc(-c2cn(C)c(C(=O)O)n2)cc1C#N
InChIKey: BHVYTHUVYURZCW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 2158 nM (pChEMBL 5.670000076293945)
Descriptors: MW 299.33, ALogP 2.69, HBA 5, HBD 1, PSA 88.14, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(O)cc34)cs2)c1
InChIKey: FYNHVEYOHSLCKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.51, ALogP 2.94, HBA 7, HBD 4, PSA 137.07, QED 0.36
Compound (SMILES): CCC(C)/N=C(\C)c1c(O)c2ccccc2oc1=O
InChIKey: VBQXCQXOOUYDBS-MHWRWJLKSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 3.11, HBA 4, HBD 1, PSA 62.8, QED 0.68
Compound (SMILES): COC1c2c(c(C)nn2-c2ccccn2)C(=O)CC1(C)C
InChIKey: TUYFIKDCRRYSQW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 285.35, ALogP 2.88, HBA 5, HBD 0, PSA 57.01, QED 0.85
Compound (SMILES): C[C@](O)(Cn1cc(C(F)(F)F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NNHYEPKKSSZIFG-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.29, ALogP 3.18, HBA 5, HBD 2, PSA 90.94, QED 0.76
Compound (SMILES): COCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: XOSQVEAJBXFZJM-JSJVQHDDSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16543
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.7, ALogP 6.8, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): COc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(C)cc21
InChIKey: JHMRLWGTYLNWFB-PQSQGURPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.93, ALogP 4.8, HBA 6, HBD 1, PSA 85.83, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: SAWCBAUVKDSTHS-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 3.96, HBA 5, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Cl)c1
InChIKey: YYEWDYMBVPPZDJ-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 602.14, ALogP 5.07, HBA 10, HBD 2, PSA 113.33, QED 0.29
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CCCO1
InChIKey: RWGUBJMPOFYASI-OATREDKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 611.6, ALogP 5.06, HBA 8, HBD 2, PSA 127.74, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: FQFVDLVGEBZNIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 110.45 nM (pChEMBL 6.960000038146973)
Descriptors: MW 536.63, ALogP 0.1, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC(C)C)CC1
InChIKey: HAVAKPPMNZJDSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.55, ALogP 4.53, HBA 7, HBD 0, PSA 64.13, QED 0.49
Compound (SMILES): COC(=O)CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIKey: VOLGIRDYXKIDBY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.31, ALogP 3.13, HBA 7, HBD 1, PSA 103.18, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4c[nH]nc4C(F)(F)F)cc3)nc2c1
InChIKey: FNJLOGYMPMQOGZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.29, ALogP 5.66, HBA 2, HBD 2, PSA 57.36, QED 0.43
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4[nH]3)cc12
InChIKey: MFTIFGKEVGPMKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.52, ALogP 6.12, HBA 4, HBD 4, PSA 115.81, QED 0.24
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C1CCCCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: WMSGKRWJAWAWMS-JSSVAETHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 669.83, ALogP 3.42, HBA 5, HBD 7, PSA 187.04, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)[C@@H](C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: IAHRXNBHVAZFBW-MOPGFXCFSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 544.68, ALogP 2.46, HBA 9, HBD 3, PSA 136.99, QED 0.46
Compound (SMILES): CCN(CC)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(OC)cc1
InChIKey: DDKLHCPLKMARGL-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 564.73, ALogP 5.34, HBA 6, HBD 2, PSA 88.07, QED 0.19
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: CDLZZMQDUZSTPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.52, ALogP 5.5, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): O=C(c1cc(F)cc(C(F)(F)F)c1)c1cc(N2CCc3c(C(=O)NCCO)cccc32)ncn1
InChIKey: KWSLEMSDUQXQHY-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 1693 nM (pChEMBL 5.769999980926514)
Descriptors: MW 474.41, ALogP 3.28, HBA 6, HBD 2, PSA 95.42, QED 0.42
Compound (SMILES): S=C(SSC(=S)N1CCc2ccccc21)N1CCc2ccccc21
InChIKey: HUUCGAFYTLYXLD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.61, ALogP 5.06, HBA 4, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIKey: DPUBWWIQCVGGGM-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.4, ALogP 4.31, HBA 5, HBD 1, PSA 77.24, QED 0.57
Compound (SMILES): Cc1cnnc2sc(C(=O)NC3Cc4ccccc4C3)c(N)c12
InChIKey: WNCZABRZBKPJJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.41, ALogP 2.48, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1ccc2nc(/N=C3\NC(=O)/C(=C/c4ccc(O)cc4)S3)sc2c1
InChIKey: UBGHQXPTPWKQPM-NVNXTCNLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.45, ALogP 3.9, HBA 7, HBD 2, PSA 83.81, QED 0.67