lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cn1ccnn1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: GBJMNIDZURQLKF-ADYBXSNGSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 808.24, ALogP 0.16, HBA 11, HBD 6, PSA 264.88, QED 0.13
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NHXJYIFPYTZJPY-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.42, ALogP 0.77, HBA 9, HBD 3, PSA 188.6, QED 0.29
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-c3cnn(C)c3)cc1)=C2c1ccc(O)cc1
InChIKey: RKNFSUBBTUQGQK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 19650 nM (pChEMBL 4.710000038146973)
Descriptors: MW 513.62, ALogP 4.71, HBA 6, HBD 1, PSA 84.66, QED 0.4
Compound (SMILES): CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
InChIKey: OTBZFLSTHDGZLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 540.65, ALogP 2.48, HBA 11, HBD 3, PSA 155.23, QED 0.37
Compound (SMILES): Cc1nc(N[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)ccc1-c1nc(C(F)(F)F)n(C)n1
InChIKey: FOWFRNKFAURWIW-INIZCTEOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 462.45, ALogP 3.6, HBA 6, HBD 1, PSA 75.94, QED 0.59
Compound (SMILES): CO[C@@]1(c2cc(O[C@@H](C)CCO)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: IVKUQMHEUSBQNA-OWJWWREXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6 induced STAT3 phosphorylation at Tyr705 residue preincubated for 30 mins followed by IL-6 stimulation and measured after 30 mins by AlphaScreen assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.53, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(OC)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: VMBIYFZMJDNOCI-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.47, ALogP 1.93, HBA 12, HBD 3, PSA 153.89, QED 0.35
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)C3CC3)nc21
InChIKey: CGTMVRHSCRQYFV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 391.4, ALogP 3.27, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIKey: RJIMEPJVFAMBOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 638.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.5, ALogP 4.05, HBA 4, HBD 2, PSA 81.33, QED 0.46
Compound (SMILES): CC(C)(N)COc1cc(C#N)c2c(c1)CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: XZLCLAKXNCMYKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.59, ALogP 2.12, HBA 9, HBD 3, PSA 151.83, QED 0.42
Compound (SMILES): c1ccc(CC2CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: KOYQYIAABUPJFF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant by scintillation counting analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 309.45, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: LHAIGAPBDMDGHM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.59, ALogP 3.39, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): CSc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: DQYKOSXGXPTBMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 290.36, ALogP 4.4, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CO)C(=O)O
InChIKey: DRYORFILCLWGDB-VBKCUJSPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1479.87
Compound (SMILES): CCNc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: JDKLPFRJRGBFAB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 311.39, ALogP 1.91, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): COc1ccccc1-c1cc2cc(CN[C@@H](C)C(N)=O)ccc2o1
InChIKey: CSKPCLOLVGVMCK-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 9495 nM (pChEMBL 5.019999980926514)
Descriptors: MW 324.38, ALogP 3.07, HBA 4, HBD 2, PSA 77.49, QED 0.73
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)C([2H])([2H])c1cn(C)nc1-2
InChIKey: DPZUPMJWWNZNAM-JQKGTWBISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 430.51, ALogP 4.12, HBA 7, HBD 2, PSA 92.15, QED 0.57
Compound (SMILES): NC(=S)N/N=C(\CCn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZGNPCMACNPWDDO-LDADJPATSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition and measured for 45 mins by fluorescence analysis
Measurement: IC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 342.26, ALogP 2.82, HBA 4, HBD 2, PSA 68.23, QED 0.5
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(-c4cnn(C)c4)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: GHJRTYLEEZPFLY-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.57, ALogP 2.82, HBA 9, HBD 2, PSA 134.58, QED 0.36
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)NC2CCN(C)CC2)n1
InChIKey: RXKRZELPWRZOAD-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 602.7, ALogP 4.53, HBA 7, HBD 1, PSA 90.9, QED 0.48
Compound (SMILES): CC(=O)N(CC#Cc1ccc(F)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OWTRNTBAQNSZNA-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 499.93, ALogP 1.51, HBA 7, HBD 3, PSA 134.57, QED 0.36
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCCNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIKey: ZVYYIGVGROMSOX-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP -0.68, HBA 6, HBD 3, PSA 133.37, QED 0.52
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QMOSOCDINGBZRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.43, ALogP 3.65, HBA 4, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): Cn1cc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2n1
InChIKey: XQDXPWKTWIPXKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 343.47, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Cn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1
InChIKey: AOJDKUXYLYKLKG-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 481.56, ALogP 4.35, HBA 9, HBD 3, PSA 120.91, QED 0.39
Compound (SMILES): C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3/C(=C(/O)CC/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
InChIKey: GIJWJFWVAZHKAW-RVPKNCRTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to recombinant PPAR alpha LBD (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 11289 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.57, ALogP 3.48, HBA 8, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc([C@H](O)C(F)(F)F)n1
InChIKey: UZYWWOWQGPMEIC-FQEVSTJZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 493.44, ALogP 2.15, HBA 8, HBD 2, PSA 118.81, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: BRAZSCGXXCFTNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Mixed type inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.88, ALogP 3.67, HBA 6, HBD 4, PSA 120.42, QED 0.49
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3ccc(F)cc32)cc1
InChIKey: WRSZUFDFPAVOIV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 329.29, ALogP 1, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Br)c(Cl)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: LPDPCWLFIWNLLO-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive inhibition of 5-FAM labelled diABZI binding to recombinant wildtype human STING R232 variant C-terminal domain (139 to 378 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.65, ALogP 3.51, HBA 6, HBD 2, PSA 120.9, QED 0.63
Compound (SMILES): O=c1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)cc2n1[C@H](c1ccc(-c3ccnc(CO)c3F)[nH]1)CC2
InChIKey: JYAYTTBATXVKFQ-FQEVSTJZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.92, ALogP 3.84, HBA 8, HBD 2, PSA 114.51, QED 0.36
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: WKPOTXYGXPWOOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Antagonist activity at Sprague-Dawley rat striatum membrane D2 receptor assessed as inhibition of dopamine stimulated [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 575.71, ALogP 4.2, HBA 7, HBD 0, PSA 86.71, QED 0.29
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3[nH]cc(C)c23)c(=O)[nH]1
InChIKey: HRLWHAZOOOTTFP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 455.52, ALogP 3.56, HBA 4, HBD 4, PSA 115.54, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: ZUZFVYVJGFIGPH-UNMCSNQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor stably transfected in CHO cells assessed as decrease in DAMGO induced receptor activation by cAMP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.54, ALogP 3.95, HBA 3, HBD 3, PSA 64.6, QED 0.61
Compound (SMILES): COc1c(N)c(F)cc(C(=O)NC2CCC(=O)NC2=O)c1F
InChIKey: AJJIOMGESOLWQL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 313.26, ALogP 0.09, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(Cl)cc4)n3)nc2)o1
InChIKey: ZZOMYJFITHDCJY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.75, ALogP 3.42, HBA 8, HBD 0, PSA 95.41, QED 0.52
Compound (SMILES): CCCCNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(N(C)C(=O)Cc2cccc(OC)c2)CCC3)c1
InChIKey: FHMMSWVMGKTXDU-NBVRZTHBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.78, ALogP 5.51, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1Cl.Cl
InChIKey: SCVQOJHXEPKHLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIKey: HETNKTFSCIEHQT-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.33, ALogP 1.75, HBA 9, HBD 1, PSA 116.94, QED 0.59
Compound (SMILES): Cc1cc([C@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl
InChIKey: KYHUARFFBDLROH-OALUTQOASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 transfected in CHO cells incubated for 120 mins by [gamma-35S]GTP binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.99, ALogP 6.31, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cn(C)c3cnc(NC(C)=O)cc23)n1
InChIKey: UHJPSFDAARAJFA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.42, ALogP 2.39, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): CC(C)c1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: KLPVPWBMPRIPEC-OXEJHQDISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 11.02 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.67, ALogP 4.36, HBA 5, HBD 4, PSA 97.82, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2Cl)cccc1-c1ccccc1
InChIKey: YCHPIMKSTJPEFJ-PXMSFUJDSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PD-L1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 849.5, ALogP 7.66, HBA 8, HBD 4, PSA 144.82, QED 0.06
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccc(C(=O)N4CCN(C)C(=O)C4)cc3NC2=O)CCO1
InChIKey: NVDUQWAKJWIVCS-WKRVVKTRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b in cryo-preserved human CD3-positive T cells assessed as increase in IL-2 production preincubated for 1 hr followed by alpha-CD3 coated stimulation for 24 hrs by flow cytometry method
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 608.7, ALogP 2.37, HBA 7, HBD 2, PSA 123.65, QED 0.44
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: VKFGBURRHISYFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 516.66, ALogP 5.5, HBA 4, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)/C=C/C(=O)c3ccccc3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: SVOBFVUBHRQGSD-BUHFOSPRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 480.57, ALogP 5.03, HBA 7, HBD 2, PSA 101.8, QED 0.26
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)c(O)c2)n1
InChIKey: LRJXHGILPIXDQG-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Binding affinity to N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.5, ALogP 3.71, HBA 6, HBD 2, PSA 74.69, QED 0.81
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(C4CC4)C3)n2)sn1
InChIKey: FJLUYTVEVSZLJP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.42, ALogP 3.14, HBA 6, HBD 1, PSA 53.94, QED 0.94
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3ncc(C4=CCCCC4)c3n2)cn1
InChIKey: CWRWQGJNKRAUOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.66, ALogP 4.94, HBA 9, HBD 3, PSA 130.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIKey: MAXKPZPRKNUOLS-DRRXZNNHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.39, ALogP 1.94, HBA 10, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(=O)(=O)C2CC2)cc1
InChIKey: ACSLUKLYVOXJIW-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 552.55, ALogP 5.1, HBA 5, HBD 2, PSA 105.33, QED 0.28
Compound (SMILES): O=C(NCCF)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZXEPKQJRLMUNPH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.51, ALogP 2.91, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc(C(C)C(=O)O)ccc1-c1cccc(C(=O)O)c1
InChIKey: BDBAODVEMMNMJD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 284.31, ALogP 3.55, HBA 2, HBD 2, PSA 74.6, QED 0.9
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[n-]c(=O)c4ccccc43)ccc2F)CC1=O.[Na+]
InChIKey: HBKQJEOJZXXHOE-UHFFFAOYSA-M
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(Cl)cc1
InChIKey: NFVPITQKNOQEIK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 568.03, ALogP 3.89, HBA 9, HBD 3, PSA 155.39, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)C3CCCCC3)c(O)ccc12
InChIKey: MQMKLDNZGHRIKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 50330 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.34, ALogP 3.33, HBA 4, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): O=c1cc(-c2ccccc2)ccn1-c1cccc(CN[C@H]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: PNGGDJQCOFAGPU-RRPNLBNLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 489.62, ALogP 5.89, HBA 5, HBD 3, PSA 74.74, QED 0.27
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cc3)nc(NCC3(N)CC3)nc21
InChIKey: FSDRXLROHCVHEM-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 343.82, ALogP 2.66, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CC(=O)/C=C1\Sc2ccc(O)cc2N1Cc1ccccc1
InChIKey: FTZBKRUJACNIDE-MFOYZWKCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using ERMRPRKRQGSVRRRV as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 297.38, ALogP 3.93, HBA 4, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): NC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1Cl
InChIKey: DMOUHLFECGLYQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.79, ALogP 3.72, HBA 5, HBD 3, PSA 92.93, QED 0.66
Compound (SMILES): COc1cc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c(I)c(OC)c1
InChIKey: UKUSAVVKIPUKGW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.3, ALogP 2.38, HBA 4, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@](O)(C#CC2CC2)[C@H]1O
InChIKey: ROSUSDOWZHLRHL-PEFNEFTPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 557.95, ALogP 0.63, HBA 11, HBD 5, PSA 203.14, QED 0.15
Compound (SMILES): CCC(=O)Nc1cc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N1CCOCC1
InChIKey: REFKUWHCLXYGSY-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 591.69, ALogP 5.7, HBA 9, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): CC1(C)OB(C(CC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c2cccc(Cl)c2)OC1(C)C
InChIKey: LDXMZOMDZGUUTO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 1 mins by fluorometric assay
Measurement: IC50 = 1534 nM (pChEMBL 5.809999942779541)
Descriptors: MW 530.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)cc1
InChIKey: LAKUGUCGXZVQEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCCC3)CC4)nc2N1C1CCCC1
InChIKey: HHZMJLZHVLBSKE-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 154.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 533.68, ALogP 3.72, HBA 8, HBD 1, PSA 94.14, QED 0.58
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccccc1[N+](=O)[O-]
InChIKey: OKWTZAAKFJIMME-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 441.45, ALogP 3.4, HBA 7, HBD 1, PSA 112.06, QED 0.27
Compound (SMILES): Fc1ccc2c(C3=CCCNC3)n[nH]c2c1
InChIKey: MCDJXGIMPBFVQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 115.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 217.25, ALogP 2.08, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccn4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: UKGDKPYMCBWLNI-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.53, ALogP 2.8, HBA 10, HBD 2, PSA 150.38, QED 0.38
Compound (SMILES): C/C=C/Cc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: BLYWHFTVWVWKCE-QJRLLOQJSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 4.14, HBA 2, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): COc1ncccc1-c1cnc2ccc(N3CC[C@@H](N(C)C(=O)OC(C)C)C3)nn12
InChIKey: FOKSAIBZRRENOA-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity of AAK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 410.48, ALogP 2.86, HBA 8, HBD 0, PSA 85.09, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(N)=O)ccc4OC)cc32)c1
InChIKey: DPABQWXVKAWCPJ-RVDMUPIBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 563.68, ALogP 4.08, HBA 6, HBD 2, PSA 128.03, QED 0.36
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human MOR assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KBEPQKOWCMPZJA-AREMUKBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 573.08, ALogP 4.49, HBA 4, HBD 2, PSA 129.58, QED 0.27
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1NS(=O)(=O)c1cccnc1
InChIKey: DWZYLWLRICQPEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.6, ALogP 4.5, HBA 7, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): O=C(Nc1cc(F)cc2cccnc12)c1cnc(NCCN2CCCC2)cn1
InChIKey: GYCXXEZMLXHNAI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.43, ALogP 2.92, HBA 6, HBD 2, PSA 83.04, QED 0.68
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2cc(Cl)ccc2F)[C@H]1c1cccc(Cl)c1Cl
InChIKey: GVPGYQYFZIEHJU-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 21572 nM (pChEMBL 4.670000076293945)
Descriptors: MW 636.98, ALogP 6.89, HBA 5, HBD 4, PSA 113.68, QED 0.21
Compound (SMILES): Cc1c2ccc(N(C)c3nc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4)nc4ccsc34)cc2nn1C
InChIKey: VPZDQYJIRRLJFC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 559.66, ALogP 6.04, HBA 9, HBD 3, PSA 130.64, QED 0.23
Compound (SMILES): COc1ccc2[nH]c(Oc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OXBFVWIKSOCKNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodoMLT from human MT2 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 324.38, ALogP 3.65, HBA 3, HBD 2, PSA 63.35, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1
InChIKey: PDXPGFKIBOLVGG-HXGJMTJLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPI-biotin from cIAP1 BIR3 domain (unknown origin) preincubated for 6 hrs followed by AVPI-biotin addition for 2 hrs by DELFIA
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 470.61, ALogP 2.16, HBA 5, HBD 4, PSA 110.77, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc4ccc(=O)oc4c3)cc2)cc1
InChIKey: FDOUPFFXEZTOHZ-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 524.6, ALogP 3.17, HBA 8, HBD 3, PSA 127.1, QED 0.19
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnnc3-c3ccccn3)cc2)o1
InChIKey: LNUMBBAWWDNRFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.31, ALogP 2.77, HBA 8, HBD 0, PSA 95.41, QED 0.54
Compound (SMILES): CC1=NNC(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FBWCDZDPENGCFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 281.3, ALogP -0.39, HBA 6, HBD 3, PSA 126.01, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(C#N)CC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: GMYBDMULNZTVIP-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)-driven CHK1 phosphorylation
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.45, ALogP 2.86, HBA 7, HBD 1, PSA 90.72, QED 0.77
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: NFWMGIZEIWCMQL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.54, ALogP 3.33, HBA 6, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)CN(Cc1ccc2ccccc2c1)CC(C)C
InChIKey: ULIOAMNTKXKLNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.5, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: TXXAHZQJZKGCET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.61, ALogP 5.26, HBA 5, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): Cc1noc(C)c1COc1cc(Cl)ccc1C(=O)NCCc1ccccc1
InChIKey: VXXJUIPKLURQMX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.86, ALogP 4.5, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(NC(C)=O)cc1
InChIKey: CGLOGXGDGPMEGS-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.53, ALogP 2.04, HBA 8, HBD 2, PSA 119.6, QED 0.46
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CC2CC(C1)O2
InChIKey: PDQUSBZVUNUKFR-LMWSTFAQSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12D mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.46, ALogP 4.65, HBA 7, HBD 1, PSA 72.4, QED 0.54
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C)c(F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: XPVAPOBXNPDLHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 580.06, ALogP 7.04, HBA 7, HBD 2, PSA 97.84, QED 0.19
Compound (SMILES): C[C@H]1CN(C(=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: TZJCAGSJIMIXFS-HJYWNDIWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in HEK293 cells using NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 892.97, ALogP 3.42, HBA 14, HBD 3, PSA 212.38, QED 0.19
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C(C)=O)CC3)CC4)nc2N1C1CCCCC1
InChIKey: YXXGXTGIMJQZFA-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 244.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 604.76, ALogP 3.18, HBA 9, HBD 1, PSA 114.45, QED 0.51