lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: WBBCDYGJGFXCRC-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 477.56, ALogP 7.7, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): O=C(c1ccccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: INBVGVYJGNXKID-XYPHTWIQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.43, ALogP 3.81, HBA 6, HBD 1, PSA 83.9, QED 0.66
Compound (SMILES): NC(=O)c1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIKey: PFQWJWAFVWGWKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 451.9, ALogP 3.19, HBA 4, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1
InChIKey: JYEQLXOWWLNVDX-PMERELPUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GTP-KRAS G12D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 516.61, ALogP 4.73, HBA 6, HBD 4, PSA 99.9, QED 0.25
Compound (SMILES): CCCCCCCCCn1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc21.Cl
InChIKey: LOKVKOGTMPSITM-BOXHHOBZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human Sphk1 expressed in baculovirus infected Sf9 insect cells using d-erythro-sphingosine as substrate measured after 20 mins in presence of [gamma-32P]ATP by liquid scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 422.58, ALogP 5.47, HBA 5, HBD 2, PSA 96.96, QED 0.26
Compound (SMILES): N#CC[C@]1(n2cc(-c3nc(-c4cc[nH]n4)cn4nccc34)cn2)C[C@H](C#N)C1
InChIKey: CCSVAVWZJWQMCI-HJGJAMNPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.39, ALogP 2.53, HBA 8, HBD 1, PSA 124.27, QED 0.59
Compound (SMILES): O=C(CCCCCN1CCC2c3ccccc3NC2C1)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: YGDFHMALLNHJGR-YYDJUVGSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 560.7, ALogP 6.09, HBA 7, HBD 1, PSA 76.46, QED 0.16
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1noc(-c2ccc(F)cc2F)n1
InChIKey: NDWHZYVXEYFGHC-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.43, ALogP 3.54, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(NN=C5C=C(C)[C@H]6C[C@@H]5C6(C)C)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: DZFSURKXULAOOX-WBHWENKQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli using 5'-FAM/3'-BHQ1 tagged oligonucleotide as substrate by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 547.63, ALogP 5.44, HBA 10, HBD 4, PSA 141.34, QED 0.29
Compound (SMILES): c1ccc(-c2ccc3c(c2)CC(CN2CCN(c4ccccc4)CC2)O3)cc1
InChIKey: WKZKDHYYDPAMKB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.5, ALogP 4.48, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CCCCCCc1cnnn1CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
InChIKey: OMERVWZXFKBMHB-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MIA PaCa-2 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.24, ALogP 0.4, HBA 6, HBD 5, PSA 166, QED 0.31
Compound (SMILES): CC(Sc1nc2cnccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIKey: NSXLFTWTIDIJIC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate measured after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 389.48, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): CCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: ARHLCFSVYZUYFK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.84, ALogP 1.9, HBA 6, HBD 3, PSA 107.86, QED 0.71
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1cc2[nH]ncc2cc1F
InChIKey: WISDIKOYLYWWFR-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 637.61, ALogP 5.84, HBA 5, HBD 1, PSA 99.26, QED 0.16
Compound (SMILES): CCCCN(CCCC)c1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: FKMAXXMFUWTFAG-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 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.59, ALogP 4.62, HBA 6, HBD 2, PSA 89.79, QED 0.59
Compound (SMILES): O=c1ccc2ccc(OCCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: CDRSHLPOULYFBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 402.41, ALogP 2.65, HBA 9, HBD 0, PSA 100.86, QED 0.3
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C(\F)CN2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: JSLKKZJRGGEXQU-CJCSIWGUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Terbium-labeled BIM BH3 peptide binding to MCL1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 602.17, ALogP 5.23, HBA 6, HBD 1, PSA 78.95, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(-c2ccncc2)c2ccccc21
InChIKey: WDDKSNPOICMLLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 334.4, ALogP 3.94, HBA 4, HBD 0, PSA 51.96, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)n2nc(C(F)(F)F)c3cccnc32)c1
InChIKey: CVRUPJJDPGFCIE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 305.26, ALogP 3.45, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CSC)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: DDTCSXLFJMAIBW-UNTBIKODSA-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 = 2532 nM (pChEMBL 5.599999904632568)
Descriptors: MW 523.64, ALogP 1.21, HBA 8, HBD 5, PSA 172.7, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc2c(Cl)ccc([N+](=O)[O-])c2[nH]1
InChIKey: MAICUBOKJDZAFE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 379.78, ALogP 2.85, HBA 5, HBD 2, PSA 122.17, QED 0.53
Compound (SMILES): CCN1Cc2ccccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: TZSQFOVPHMNZFV-FQEVSTJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.43, ALogP 3.62, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O/N=C/C1=C(c2ccccc2)CCC1
InChIKey: YJYCMNFXJZOWSO-UKTHLTGXSA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 187.24, ALogP 3.08, HBA 2, HBD 1, PSA 32.59, QED 0.43
Compound (SMILES): CCC(/C=C1\OC(=O)NC1=O)(CC)c1ccc(-c2ccc3cccc(C(C)C)c3c2)[nH]c1=O
InChIKey: UWTPSCYETOKWDN-HAHDFKILSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.53, ALogP 5.53, HBA 4, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1-n1cc(-c2cnc3cccnn23)cn1
InChIKey: IDMLCHSTWFWJHX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 462.44, ALogP 5.16, HBA 6, HBD 1, PSA 77.11, QED 0.4
Compound (SMILES): O=c1cc(CO)oc(C(Nc2cccc(F)c2)c2ccccn2)c1O
InChIKey: VSUVXGKNLZCZPD-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CCc4cc(Br)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: IEDUCADLOUQKEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 4377 nM (pChEMBL 5.360000133514404)
Descriptors: MW 466.28, ALogP 4.79, HBA 3, HBD 0, PSA 47.34, QED 0.57
Compound (SMILES): COc1ncc(-c2ccccc2)c2ncc(NC(=O)N3CCC(C)(O)CC3)nc12
InChIKey: MUDMILZFFXFMHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in NECA-induced cAMP level incubated for 15 mins by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 393.45, ALogP 3.08, HBA 6, HBD 2, PSA 100.47, QED 0.71
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccccc2)n1
InChIKey: AINYZZUAIHBCKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 2838 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.37, ALogP 3.57, HBA 5, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccc(Br)s1
InChIKey: CGDCNLRQFMWABO-PBHICJAKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.44, ALogP 4.3, HBA 5, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(C)n3)oc12
InChIKey: FSHGHTUKHMNPQN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 377.4, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCC4CCN(CCNC(=O)c5cc6c(o5)C(=O)c5ccccc5C6=O)CC4)c3C2=O)C(=O)N1
InChIKey: ZGTJQXJWPMFFEO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 693.76, ALogP 3.57, HBA 10, HBD 3, PSA 175.2, QED 0.15
Compound (SMILES): CCc1ccccc1S(=O)(=O)NC(=O)C(c1cccc(OC)c1)N1CCc2c1cccc2N(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: MEJYUAMMNKXOIW-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 705.86, ALogP 5.07, HBA 8, HBD 2, PSA 150.39, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccncc2)c(O)c1
InChIKey: AVUHALQZWHZXNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.39, HBA 4, HBD 2, PSA 70.42, QED 0.73
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(=O)[nH]cnc3cc2NC(=O)COCc2ccc(C#N)cc2)c1
InChIKey: UQIMATACPAUGRC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.5, ALogP 3.81, HBA 7, HBD 2, PSA 120.34, QED 0.4
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2cc(C)no2)cc1
InChIKey: AOMNZFWIRFJLQR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.52, ALogP 5.43, HBA 5, HBD 1, PSA 84.25, QED 0.46
Compound (SMILES): CCc1c(O)c(=O)ccn1CCCn1cc(COc2cc3ccccc3oc2=O)nn1
InChIKey: YKSDQXQXSGUDRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-Tyramine as substrate incubated for 15 mins by fluorescence method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 422.44, ALogP 2.48, HBA 9, HBD 1, PSA 112.38, QED 0.43
Compound (SMILES): C=CC(=O)N1CCN(CCCn2cc(-c3cc(OC)cc(OC)c3)c3ccc(NC)nc32)CC1
InChIKey: OWRPBKKMHGTJEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.58, ALogP 3.48, HBA 7, HBD 1, PSA 71.86, QED 0.49
Compound (SMILES): CCOc1ccc2nn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(OC)cc3)c2n1
InChIKey: IROSCZHDFQZJMT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 427.46, ALogP 3.74, HBA 8, HBD 0, PSA 84.06, QED 0.42
Compound (SMILES): CCCCCCOc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: WYQJQVOYIYPEIN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.44, ALogP 3.44, HBA 6, HBD 0, PSA 62.58, QED 0.68
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIKey: ICPNDBHZFPANIZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 176.1 nM (pChEMBL 6.75)
Descriptors: MW 563.66, ALogP 5.84, HBA 6, HBD 4, PSA 131.24, QED 0.12
Compound (SMILES): NC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: XIBNLWOUDWYHMP-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 263.22, ALogP 0.81, HBA 4, HBD 3, PSA 90.37, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NNC(=O)COc1cccc2cccnc12
InChIKey: KKWGNMIYYGRBJT-VQHVLOKHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as reduction in PGH2 formation using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 379.37, ALogP 1.89, HBA 6, HBD 4, PSA 120.78, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1)C(=O)O
InChIKey: SDDOZKSGRGMEEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 383.83, ALogP 4.29, HBA 5, HBD 2, PSA 98.33, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cn2)CC1
InChIKey: YDJXIXYVADFTGJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.06, ALogP 4.28, HBA 7, HBD 1, PSA 92.59, QED 0.66
Compound (SMILES): CNC(=O)c1ccn(-c2c(Cl)cncc2-c2ccc(-c3cnn(C)c3)cc2)c1
InChIKey: PPKCFDWJQCHYIR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 391.86, ALogP 3.95, HBA 5, HBD 1, PSA 64.74, QED 0.57
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCCCN2CCC(N3CCCCC3)CC2)c2cn[nH]c2n1
InChIKey: XFEMPANJSJVQNP-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 460.63, ALogP 4, HBA 5, HBD 2, PSA 77.15, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)C(F)(F)c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: MCFIRXUXLURQKO-AWEZNQCLSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 349.38, ALogP 2.48, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CC(=O)N(Cc1ccccc1)c1cc(C)cc(C)c1
InChIKey: AMHQGRICWUZKJJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 253.35, ALogP 3.86, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN(C)c1cccc2c1ccn2S(C)(=O)=O
InChIKey: HORSBCUQLGALFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 4721 nM (pChEMBL 5.329999923706055)
Descriptors: MW 238.31, ALogP 1.51, HBA 4, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
InChIKey: NBMHRKZWASUUCJ-LSCFUAHRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.46, ALogP -0.75, HBA 10, HBD 4, PSA 134.58, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccnn2C)CC1
InChIKey: NAWHQBYEIDCABP-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 2.48, HBA 8, HBD 0, PSA 72.72, QED 0.61
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1sc2nc3ccccc3n2c1C
InChIKey: AHCARNVWNXRULP-SRZZPIQSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 862.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.5, ALogP 3.34, HBA 7, HBD 2, PSA 101.85, QED 0.41
Compound (SMILES): CCn1cccc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2OC)c1=O
InChIKey: WUGAYGUVUVXXGY-HNNXBMFYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.97, ALogP 4.01, HBA 7, HBD 1, PSA 89.87, QED 0.54
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
InChIKey: RGIJZWRVCBSGJV-RUZDIDTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 480.62, ALogP 5.68, HBA 7, HBD 3, PSA 107.24, QED 0.31
Compound (SMILES): Cc1cc(-c2cnc3[nH]ncc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SBGUTRMWAVMBNN-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.39, ALogP 3.08, HBA 4, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): O=C(Nc1cccc(S(F)(F)(F)(F)F)c1)NC12CC3CC(CC(C3)O1)C2
InChIKey: QKZPPYKJJXXLRK-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 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 398.4, ALogP 5.77, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): Nc1ncc(-c2ccc3c(c2)CC[C@H]3C(=O)O)cc1-c1ccc(Cl)cc1
InChIKey: GWSFVTDGWLQLIO-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.83, ALogP 4.77, HBA 3, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): c1nnc(SSc2nncs2)s1
InChIKey: SMNIKQNJCKSDIZ-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 234.36, ALogP 2.19, HBA 8, HBD 0, PSA 51.56, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCCCCC4)CC3)nc12
InChIKey: DGQKWWFLCPUDRG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.52, ALogP 4.37, HBA 8, HBD 0, PSA 92.02, QED 0.41
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCN3CCCCC3)cc12
InChIKey: HIDZMCKONDQZSV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 365.47, ALogP 4.98, HBA 4, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(N)(=O)=O)CC3)cc2)nc2ccsc12
InChIKey: JLPPMVVFVQHWGQ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 561.69, ALogP 4.71, HBA 9, HBD 2, PSA 137.47, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccc([N+](=O)[O-])cc5)ccc34)CC2)cc1
InChIKey: LMPGUAQELTXXCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.54, ALogP 4.61, HBA 8, HBD 0, PSA 98.29, QED 0.2
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)c(Cl)c1
InChIKey: KGCZEOUXHSFHJT-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 437.92, ALogP 3.61, HBA 5, HBD 1, PSA 75.44, QED 0.61
Compound (SMILES): C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: HAKCXDQYXBFDFO-DPHITLOKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 563.83, ALogP 1.61, HBA 11, HBD 6, PSA 209.38, QED 0.16
Compound (SMILES): COc1ccc(-n2cc(-c3ccncc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: WLVPSOZQOWUAMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 421.46, ALogP 5.46, HBA 5, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@H](c3ccccc3)C2)n1
InChIKey: GFHJYPQZBBHOCC-VQTJNVASSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.55, ALogP 2.57, HBA 6, HBD 2, PSA 81.59, QED 0.75
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCCN(S(=O)(=O)N(C)C)CC3)cc2)n1
InChIKey: RAWNLOKTKSILNI-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 561.71, ALogP 4.48, HBA 8, HBD 1, PSA 114.69, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(CCC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: IABRHLSKVMKCOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 801.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.55, ALogP 1.17, HBA 6, HBD 2, PSA 104.97, QED 0.65
Compound (SMILES): Cc1sc(NC(=O)c2ccc(SC(F)(F)F)cc2)c(C(=O)O)c1C
InChIKey: JJADZNPAUOBCIW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 < 3600 nM (pChEMBL 5.443999767303467)
Descriptors: MW 375.39, ALogP 4.93, HBA 4, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCC(O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HDIJQWUAQYTOQE-QGOAFFKASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo luminescent assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 594.64, ALogP 4.77, HBA 7, HBD 2, PSA 121.72, QED 0.3
Compound (SMILES): C[C@@H]1N(C(=O)[C@@H](N)Cc2c[nH]cn2)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: BUPVCOHXXPKIMZ-PCVQNBPASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.22
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: UPHISCDXGJDADQ-FYYLOGMGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 660.61, ALogP 4.55, HBA 6, HBD 0, PSA 101.48, QED 0.35
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(Cl)c2)C1
InChIKey: XJKMJRZBVBOXHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.88, ALogP 3.26, HBA 4, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): Cc1ccccc1N/N=C1\CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: KTIPQWXRWHHTFZ-DLNZCGFQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 562.88, ALogP 9.16, HBA 4, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): OC(Cc1ccccc1)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LEPYGHSZGURSOB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 496.67, ALogP 5.45, HBA 4, HBD 2, PSA 35.5, QED 0.35
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc(F)ccc1[N+](=O)[O-]
InChIKey: WSLUCWJHXRSGBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 598.99, ALogP 5.57, HBA 9, HBD 2, PSA 131.75, QED 0.14
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccn6)ccnc5[nH]4)c3c2)c1
InChIKey: SRPKFERVSRFDKK-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 403.45, ALogP 4.81, HBA 5, HBD 3, PSA 109.16, QED 0.39
Compound (SMILES): CCOc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCC(C)(C)O)nc12
InChIKey: DPAWEPBVAVJLJS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.43, ALogP 4.26, HBA 6, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): CCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc1N(C)C2=O
InChIKey: OTBNICBEKLLINO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 577.76, ALogP 3.82, HBA 11, HBD 1, PSA 93.2, QED 0.47
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.[Na+]
InChIKey: LFQQNXFKPNZRFT-UHFFFAOYSA-M
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: BKYXRWQBSXDEAQ-XXNJHPRQSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1063.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2ccccc2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: JMXUNWFPLKXIRF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 848.98, ALogP 4.33, HBA 12, HBD 2, PSA 194.79, QED 0.15
Compound (SMILES): CC(=O)Nc1cccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)c1
InChIKey: DYIZARYDRMKISJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 358.4, ALogP 3.4, HBA 4, HBD 2, PSA 79.78, QED 0.59
Compound (SMILES): O=c1cc(CO)oc(C(NCc2ccccc2)c2ccccc2)c1O
InChIKey: IRIUOECDNLEFRM-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.38, ALogP 2.72, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(N)=O)C(N)=O
InChIKey: LKQQKKQSOSJUFO-QOWIWEFOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 925.02, ALogP -0.06, HBA 12, HBD 12, PSA 378.67, QED 0.02
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LGOZKVMRHVGFOD-OPWYQZFPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 2446.86
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)CSS(=O)(=O)C2CCCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NGPJLJZYPMZDIQ-SBKRINIZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 595.84, ALogP 1.7, HBA 7, HBD 5, PSA 160.72, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ncccn1
InChIKey: XWOLNRKBPYXMTC-CQSZACIVSA-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 reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.42, ALogP 3.59, HBA 5, HBD 1, PSA 71.01, QED 0.75
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCC(O)CC3)co2)ccn1
InChIKey: UFSUSPPLIAMAMD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 505.54, ALogP 2.63, HBA 11, HBD 2, PSA 142.88, QED 0.41
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C6CC6)c5)ccc4cn3)ccn2)CC1
InChIKey: KITGSDROWQMUKJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.55, ALogP 3.83, HBA 7, HBD 1, PSA 79.18, QED 0.49
Compound (SMILES): CNn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: XAMQWADPKWJWBZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 340.39, ALogP 3.85, HBA 3, HBD 3, PSA 61.85, QED 0.43
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: AMSOPBXQXSAAAC-PLZPTFKGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 453.45, ALogP 3.57, HBA 6, HBD 3, PSA 105.72, QED 0.36
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCCC4)C(=O)C3)cc2n1
InChIKey: WVTWODVINWUSDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 545.71, ALogP 4.02, HBA 9, HBD 0, PSA 79.62, QED 0.36
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccoc6)nccc5[nH]4)c3c2)c1
InChIKey: BRBQYMNBGVDPHJ-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 407.43, ALogP 5.44, HBA 5, HBD 2, PSA 92.62, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: DFZXNMRSOUHRAB-AJUYTZQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1022.22