lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HXSQBYOYMDTLHV-NGRJKJTKSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Binding affinity to human granzyme B assessed as equilibrium dissociation constant by SPR method
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2753.12
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1CCC(C)(C)CC1)n2Cc1ccc(Cl)cc1
InChIKey: IAVDSJOPUXCQHW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.99, ALogP 3.66, HBA 7, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KJYKPLPGNQJYHF-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): Cc1cc(C(F)(F)F)cc(O)c1-c1nnc(N[C@@H]2CCCN(C)C2)c2c1CCC2
InChIKey: NRTCUCSRPZZGMY-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.45, ALogP 4.17, HBA 5, HBD 2, PSA 61.28, QED 0.8
Compound (SMILES): COc1ccc2c(c1)-c1c(sc3ccc(O)cc13)C2=O
InChIKey: XWEYEFDHCSBQLU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human His-tagged DYRK1A extracted from Escherichia coli assessed as residual activity using gamma-32 ATP and KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 282.32, ALogP 3.83, HBA 4, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): NC(=O)CCOc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: JZGQEJKOMGJSHQ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.57, ALogP 1.45, HBA 7, HBD 4, PSA 129.81, QED 0.39
Compound (SMILES): C#CCCC(=O)NCCCOc1cc(C)c(C(=O)N[C@@H](CNC(=O)CNC(=O)c2cccc(NC(=N)N)c2)C(=O)O)c(C)c1
InChIKey: YUSYJMLCHIRWPN-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 607.67, ALogP 0.64, HBA 7, HBD 8, PSA 224.83, QED 0.06
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: QSIUXSXMUKLFAT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 337.28, ALogP 4.97, HBA 1, HBD 3, PSA 56.92, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cccc3ccccc23)c2ccccc21)c1ccccc1.[Br-]
InChIKey: UALBXQAUHZHLKC-CZCBIWLKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.63, ALogP 6.17, HBA 2, HBD 1, PSA 37.91, QED 0.25
Compound (SMILES): Fc1ccc(-c2ccc3c(c2)CC(=S)N3)cc1F
InChIKey: GZGARYXENSGTOO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 261.3, ALogP 3.93, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(NO)C(CC1CCOCC1)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: OZUBCDWKMSSERS-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.55, ALogP 3.34, HBA 5, HBD 4, PSA 112.68, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccccc2)CC1
InChIKey: OZMOTKISSBAPLH-BUHFOSPRSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.48, ALogP 4.28, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cc1cccc(/C=C/C(=O)Nc2ccc3[nH]ccc3c2)c1
InChIKey: UNYIDEDNKNEDMJ-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.34, ALogP 4.13, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OYZPXYFEIGSEAO-WNUZHIIBSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 602.35 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1739.15
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NCCCCCCC(=O)NO)c3c2-c2ccc(-c4c(C)noc4C)cc2CC3)cc1
InChIKey: RSXLRPFGCCZDNM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2Cl)c1-c1ccccc1
InChIKey: BUSJTROTAGACIM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.1, ALogP 5.85, HBA 4, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccccc3F)cc12
InChIKey: JPRPXRPZQZBEHW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 294.29, ALogP 2.83, HBA 2, HBD 3, PSA 65.12, QED 0.37
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cc(-c4cn[nH]c4)ccc3s2)c1
InChIKey: XWSWDPGSZUFMKH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)n3)CCC(C)(C)C4)C2)C1
InChIKey: LKUSNJFZJXECCP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 456.59, ALogP 4.07, HBA 5, HBD 1, PSA 78.01, QED 0.6
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(C#N)c1
InChIKey: BUQOJQWINPOKBW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.44, ALogP 3.01, HBA 6, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): Cc1cc(OCc2ccccc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: MSAGLSLZPFYWPK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 467.95, ALogP 6.22, HBA 5, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): CN(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVOXKTRMHXHCFD-IGYBDAEHSA-N
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 585.67, ALogP -1.95, HBA 13, HBD 6, PSA 226.92, QED 0.13
Compound (SMILES): O=C1CCCc2nc(Nc3cc(Cl)c(Cl)c(Cl)c3)ncc21
InChIKey: HZQGBOOFWHQBQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.61, ALogP 4.7, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: QZAFYHXLHPNCMA-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)CC(=S)N3)cc1
InChIKey: MPKMFMCJDASUBO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 293.31, ALogP 4.67, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: UELJQKAORKNDGX-KBTGMKBMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 551.09, ALogP 7.6, HBA 4, HBD 2, PSA 82.35, QED 0.21
Compound (SMILES): Cc1noc(C)c1C(=O)NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: ZLMWVLPEVTUYRD-SANMLTNESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 532.6, ALogP 2.34, HBA 8, HBD 3, PSA 126.16, QED 0.22
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)Nc1ccc2[nH]ccc2c1
InChIKey: CIEQXXBAOCEXRY-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.3, ALogP 3.96, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCNNC(=O)c1cc(F)c(CNc2cccc3cccnc23)cc1F
InChIKey: PQVDHBNSEFMVQH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.38, ALogP 3.38, HBA 4, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2cc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1
InChIKey: TVNSOCFPLPAUPE-HNNXBMFYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 444.46, ALogP 3.39, HBA 4, HBD 3, PSA 89.15, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc3nc(-c4cccc(CNCCO)c4)[nH]c3c2C)c1
InChIKey: RZHGTOWMTXDKSZ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 387.48, ALogP 4.3, HBA 4, HBD 3, PSA 70.17, QED 0.41
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2c(Cl)cccc12)c1ccccc1
InChIKey: ICVXWTJILAVWBT-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.93, ALogP 6.88, HBA 2, HBD 1, PSA 41.99, QED 0.37
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(NC5CCOCC5)CC4)ccc3OC)c12
InChIKey: WCDWMKOBPBZBCO-GPNIZQGCSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 584.76, ALogP 5.5, HBA 9, HBD 4, PSA 119.48, QED 0.18
Compound (SMILES): CN1CCC(Nc2nc(-c3ccncc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: MWPBRIVFJVFIRG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.58, ALogP 3.49, HBA 7, HBD 1, PSA 62.11, QED 0.63
Compound (SMILES): CN=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: ZDCQRLXRWZFKAJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 243.27, ALogP 0.1, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1c(-c2ccc(F)cc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: AVWKWYKXAMOKFF-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.45, ALogP 4.43, HBA 3, HBD 3, PSA 60.94, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(F)c(Cl)c2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: DELUWAXPUADDRC-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 409.89, ALogP 5.08, HBA 3, HBD 3, PSA 60.94, QED 0.39
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(C(=O)NC(C)(C)C)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: HRDOWOLICGGEHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 489.54, ALogP 2.33, HBA 10, HBD 3, PSA 157.09, QED 0.37
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CCOCC4)cnc3OC)c12
InChIKey: ZTEGFPMPHYTOTE-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 519.65, ALogP 3.46, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4ccnnc4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: KDSZLYPHXVTKJM-HEVIKAOCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 635.81, ALogP 4.5, HBA 9, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCCO)nc2N1C(C)C
InChIKey: LEUXJNWZQBOVHQ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.09, ALogP 3.36, HBA 9, HBD 2, PSA 97.3, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OCCCCOc1cc(CCCCC)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: LVSSMEQOOFLIAZ-ATUXXYJQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 711.08, ALogP 13.44, HBA 4, HBD 0, PSA 36.92, QED 0.1
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccccc3)cc2)nc(N2CCC[C@@H](NC(=O)C3CC3)C2)n1
InChIKey: JLGSMHDBVHAWOZ-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.53, ALogP 3.48, HBA 8, HBD 3, PSA 118.29, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2cc(Br)sc2C(=O)O)c(Cl)c1
InChIKey: RJTAAGMVYUTWPR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 462.15, ALogP 6.53, HBA 5, HBD 2, PSA 75.36, QED 0.46
Compound (SMILES): C=CC(=O)N1CCc2c(ccnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: GUHADDJCUPWYFD-CQSZACIVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 180.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 414.9, ALogP 2.3, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(N[C@H](CC(=O)NC)CC(C)C)nc(-c4cc(F)ccc4OC)n3)CC2(F)F)C1
InChIKey: TZJWDFSOPLQITF-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 575.64, ALogP 3.51, HBA 8, HBD 2, PSA 112.58, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)NC4CCCC4)CC3)C2=O)cc1
InChIKey: VYSPDOWRSOBEBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.59, ALogP 3.1, HBA 5, HBD 3, PSA 105.22, QED 0.44
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C
InChIKey: PAMDYKVCNPDHEM-LYVXUCJXSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 640.78, ALogP 2.58, HBA 8, HBD 5, PSA 172.16, QED 0.14
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)CC(=S)N2
InChIKey: UCDWPXLRRMNYFF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-425) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 268.34, ALogP 3.23, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cn1c(-c2ccc3c(c2O)CCO3)nnc(N[C@@H]2CCCN(CCO)C2)c1=O
InChIKey: GHXRQCIFKFQLIX-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis measured after 24 hrs by resazurin staining based analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 387.44, ALogP 0.35, HBA 9, HBD 3, PSA 112.74, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4c(c3)OCCO4)[nH]2)cc1
InChIKey: CUEBGJSCUWKRJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.5, ALogP 3.61, HBA 6, HBD 4, PSA 131.36, QED 0.32
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(Cl)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: PJGRSVNJKUEHIN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 545.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 459.94, ALogP 4.99, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): O=C(/C=C/C1CCC1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: CEPQMDJYNSGHER-RMKNXTFCSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 404.91, ALogP 4.71, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@@H]3CCC[C@H](C(=O)O)C3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: KTVMHOIESPVLAI-QRQLOZEOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.99, ALogP 6.44, HBA 6, HBD 3, PSA 130.76, QED 0.32
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: NSANLEMEAJLVRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 3.89, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCCCNc1nc(N)nc2c3ccccc3n(Cc3ccccc3OC)c12
InChIKey: GCVJCJOFJDIUQJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.48, ALogP 4.44, HBA 6, HBD 2, PSA 77.99, QED 0.47
Compound (SMILES): N[C@H]1CCN(c2c3cc(-c4ccnc(NC(=O)C5CC5)c4)ccc3nc3c2[nH]c2ccccc23)C1
InChIKey: OAHVODOTYKJQAZ-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 462.56, ALogP 4.82, HBA 5, HBD 3, PSA 99.93, QED 0.36
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: BAEYDKCLEBNDKD-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 559.95, ALogP 6.32, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: MJAASTHBRBXAEE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 418.32, ALogP 3.43, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ncncc1OCC1CC1)n2Cc1ccc(Cl)cc1
InChIKey: WPNLXYRWUDIHPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.96, ALogP 2.23, HBA 10, HBD 1, PSA 117.06, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(/C=C/C(=O)NO)cc2)N1
InChIKey: YKGPWGOQELMTDP-YPZZQQJBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.42, ALogP 1.78, HBA 4, HBD 5, PSA 120.24, QED 0.27
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCCCCCCCNC(=O)NCCNC(=O)NCCCCCCCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: LSJOIESRUBNJAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1100.25
Compound (SMILES): CCCC[C@@H](NCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC)C(=O)Nc1ccccc1N
InChIKey: BXLXUTDMLATDQO-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.67, ALogP 6.6, HBA 5, HBD 3, PSA 89.27, QED 0.2
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)N[C@H]3CC[C@@H](NC(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)CC3)CC2)c2c1CCO2
InChIKey: UDCNZHNBNPPTEJ-TYHGNQNSSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1162.23
Compound (SMILES): O=C(Nc1cnccc1-c1cccc(F)c1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: ZOOXAQOKNWQNOB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 408.44, ALogP 5.68, HBA 3, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIKey: KRRLMOVRPFTFKE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.67, ALogP 3.91, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)cc1C(F)(F)F
InChIKey: VLIUQMHVIDFADU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 3414 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.49, ALogP 4.16, HBA 6, HBD 2, PSA 119.97, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: YRJGSLLEMVDKGY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 353.73, ALogP 5.48, HBA 1, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): C=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc1cccc(OC)c1
InChIKey: LPNLSLAWMMJYCU-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) at 2 uM using Z-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.55, ALogP 3.09, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): O=C(NCc1ccncc1)Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1
InChIKey: AQEOUEJLXSYYCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.37, ALogP 5.37, HBA 4, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ns3)cnc2c1
InChIKey: FSCYBCDCSDAOHK-STQMWFEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.46, ALogP 2.75, HBA 8, HBD 2, PSA 76.37, QED 0.71
Compound (SMILES): COc1ccc(Cc2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1
InChIKey: WOMFNGUEQKMNHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 326.35, ALogP 2.54, HBA 5, HBD 1, PSA 73.44, QED 0.78
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): Cc1c(-c2cccc(F)c2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: ULEXHKUWHGVBSG-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.45, ALogP 4.43, HBA 3, HBD 3, PSA 60.94, QED 0.44
Compound (SMILES): NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)NO)cc2)N1
InChIKey: YKGPWGOQELMTDP-FFRPFHMCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.42, ALogP 1.78, HBA 4, HBD 5, PSA 120.24, QED 0.27
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)C2CC2)c2ccc(Cl)cc12
InChIKey: VHPAFAIUBHDBLD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 5675 nM (pChEMBL 5.25)
Descriptors: MW 381.84, ALogP 2.4, HBA 6, HBD 1, PSA 85.6, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: CMEZIQUXTLVBOE-JWELTPBBSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Binding affinity to human granzyme B assessed as equilibrium dissociation constant by SPR method
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2302.6
Compound (SMILES): CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NKEKORJGQHYNME-ASKHEYSCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1246.43
Compound (SMILES): N.N.O=P(O)(O)OC[C@H]1CN(Cc2ccccc2)C[C@@H]1O
InChIKey: FEWWQZXYJRCMGD-QBKBNCOFSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.25, ALogP 0.59, HBA 4, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZWYYKJOSOWGKHG-BRJLIKDPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 196.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 512.51, ALogP 1.15, HBA 12, HBD 3, PSA 200.7, QED 0.23
Compound (SMILES): O=C1CCCCc2cc(C(=O)CSc3ncccn3)ccc2N1
InChIKey: XZRSQJPJICTPBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 327.41, ALogP 3.12, HBA 5, HBD 1, PSA 71.95, QED 0.53
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1cccc(F)c1
InChIKey: KPBGFEMMDUEZBL-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 446.45, ALogP 4.49, HBA 4, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c(F)n2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: UQFGHKIWDGHJEL-PVAVHDDUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.97, ALogP 5.98, HBA 7, HBD 3, PSA 143.65, QED 0.31
Compound (SMILES): Cc1nc(-c2snc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: ZDCXFLUMUYECMR-NEWSRXKRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 557.07, ALogP 6.61, HBA 7, HBD 3, PSA 130.51, QED 0.3
Compound (SMILES): COc1cccc(OCCc2cc(O)cc(OCC3CCCCO3)n2)c1
InChIKey: VOWSXWDGDZOGQA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.42, ALogP 3.37, HBA 6, HBD 1, PSA 70.04, QED 0.78
Compound (SMILES): Fc1ccc(CCNCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: MUSNBZJFBQMOKD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 344.43, ALogP 5.31, HBA 1, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OCC(=O)O
InChIKey: LMPZFBKKIGULRC-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 CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 390.46, ALogP 4.41, HBA 6, HBD 1, PSA 72.31, QED 0.6
Compound (SMILES): NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: TXEMDGWATYPGTC-IBGZPJMESA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 816.39, ALogP 2.25, HBA 9, HBD 5, PSA 172.68, QED 0.15
Compound (SMILES): CC(C)(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: LUPYELFPJGRCGY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 345.44, ALogP 2.77, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ccccn1
InChIKey: WQONZVRXAYJZCJ-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 278.76, ALogP 3.81, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): Cc1ccc(-c2nc(NC3CCN(C)CC3)c3ccn(CCCN4CCCC4)c3n2)o1
InChIKey: ARUPRFIQPXKZIK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.58, ALogP 3.99, HBA 7, HBD 1, PSA 62.36, QED 0.62
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@H](NCc1ccc(/C=C/C(=O)NO)cc1)C(N)=O
InChIKey: JSVVWHPXIFSEPS-CFGKVWFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.46, ALogP 2.18, HBA 4, HBD 5, PSA 120.24, QED 0.23
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2ccccc2F)c1C(=O)NCCCCCCC(=O)NO
InChIKey: RFERVXMIRBTMIQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): CC(C)Cc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: VELNPMYOTAATEV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.51, ALogP 4.72, HBA 4, HBD 1, PSA 51.58, QED 0.73
Compound (SMILES): O=C1c2c(sc3c2CCCCC3)OC(c2ccccc2)N1c1ccccc1
InChIKey: MRZODELYPSRORZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins in presence of substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.49, ALogP 5.76, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(N[C@H](CC(=O)NC)CC(C)C)c4ccccc4n3)C2)C1
InChIKey: QVDKTTGXZCKSJC-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 450.59, ALogP 2.82, HBA 6, HBD 2, PSA 90.46, QED 0.6