lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCC[C@@H]3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: AFZMZLHHVUIZBS-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 586, ALogP 6.72, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2)n1
InChIKey: XBCOFPKIEUJIJT-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.39, ALogP 2.99, HBA 7, HBD 3, PSA 120.17, QED 0.47
Compound (SMILES): O=C1c2cnn(C(=O)C3CC3)c2CCC1Br
InChIKey: VNSZNHCHYWCBAA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 283.13, ALogP 1.83, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): Cc1cc(C)cc([C@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
InChIKey: NIPTUMFVYBXSMZ-QFIPXVFZSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His-tagged/TEV cleavage site fused human full length PRMT6 expressed in baculovirus infected Sf9 insect cells using biotinylated H4(1 to 24) peptide as substrate preincubated for 20 mins in presence of [3H]SAM followed by substrate addition by scintillation proximity assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 469.4, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCCCC#Cc1ccc(NCC2CCN(C(=O)C3CC3)CC2)c(C(N)=O)c1
InChIKey: MOCUVZJENIEQDZ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.52, ALogP 3.39, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): CC[C@@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
InChIKey: VPAHYLNIDWFBPW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant N-terminal His6 -tagged GFP fused PPARgamma LBD (unknown origin) (203 to 477 residues) expressed in Escherichia cell Rosetta2 using biotinylated NLVPDAASKHKQLSELLRGGSGS peptide as substrate assessed as induction of Tb cryptate labelled CBP recruitment measured after 2 hrs by HTRF assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(F)cc3)c(CCC(=O)N[C@H]3CCNC3=O)c2c1
InChIKey: NOYHOJFREWMUIB-IBGZPJMESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 3, PSA 83.22, QED 0.6
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: JZYDUAVAMKYBJL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.51, ALogP 4.04, HBA 6, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2N2CCC3(CC2)CC3)c1
InChIKey: BTOSXHQBBQKMFR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 575.8, ALogP 5.11, HBA 6, HBD 2, PSA 112.65, QED 0.47
Compound (SMILES): Cc1ccn(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CC(N)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ZXCCVKWYGQEAQI-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.58, ALogP 1.88, HBA 12, HBD 3, PSA 155.39, QED 0.29
Compound (SMILES): CC[N+](C)(CC)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCC[N+](C)(CC)CC)cc2)cc1.[I-].[I-]
InChIKey: JDPGWQLJVVRKJT-UHFFFAOYSA-L
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 673.08, ALogP 10.8, HBA 2, HBD 0, PSA 18.46, QED 0.09
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)CC1
InChIKey: GOOHQQKXWCOUPK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.52, ALogP 2.72, HBA 7, HBD 1, PSA 93.17, QED 0.43
Compound (SMILES): O=C(NCc1ccc2cc(CNC3CC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: VACQSTDQBDBCJL-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.44, ALogP 2.36, HBA 5, HBD 3, PSA 91.29, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)N(C)C)cs2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RJVFPRRKAKVBCE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 592.74, ALogP 5.08, HBA 7, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): CCN(CCO)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: FZMKVQZVEVRANJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.79, ALogP 3.1, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): C[C@H]1CN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C[C@H](C)O1
InChIKey: NRAOJIHWMJHBJV-PMACEKPBSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 508.67, ALogP 3.91, HBA 8, HBD 3, PSA 102.85, QED 0.52
Compound (SMILES): CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CCNC3)n2)c1
InChIKey: QKDGTWXKBUNDFQ-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.53, ALogP 6.22, HBA 6, HBD 1, PSA 64.86, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1
InChIKey: YXTYWLIRSWBRCO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.41, ALogP 4.21, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): O=C(C1CCCC1)N1CCN(Cc2cccc(Nc3nc4ccccc4s3)c2Cl)CC1
InChIKey: MHWSXWCAHPVKSO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.03, ALogP 5.53, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC(F)(F)C2)c1)c1ccncc1N1CCC2(CC1)CC2
InChIKey: BMUHQPQXPOAFDN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 525.02, ALogP 4.79, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): O=C(O)[C@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)O)[C@@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: JGOUMRCAYPEPNB-CJRSTVEYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 608.56, ALogP 1.25, HBA 12, HBD 4, PSA 229.08, QED 0.13
Compound (SMILES): COC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCC2
InChIKey: GBQJWZPKSNPYPG-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.45, ALogP 3.83, HBA 4, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(F)cccc12)N[C@H]1CCNC1=O
InChIKey: PFHXOZYAIKUHOI-KRWDZBQOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.41, ALogP 2.91, HBA 2, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIKey: BZKIOORWZAXIBA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.89, ALogP 3.65, HBA 7, HBD 2, PSA 122.61, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(CCO)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)[nH]n1
InChIKey: PVNIUNGHHUYZIZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.6, ALogP 1.93, HBA 9, HBD 5, PSA 134.33, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(N)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: IINKXBIZCVHLTO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 439.52, ALogP 4.4, HBA 8, HBD 2, PSA 117.76, QED 0.43
Compound (SMILES): CN1CC(Oc2cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)c(F)c3)C4)c2)C1
InChIKey: HTCNAVCWYFEGTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 536.59, ALogP 3.35, HBA 8, HBD 1, PSA 109, QED 0.38
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: QYKZTRNPYFHNAG-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.82, ALogP 3.89, HBA 6, HBD 2, PSA 131.55, QED 0.46
Compound (SMILES): CC(C)N(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: NUHHZFHUJFHYLY-QCBOHVIISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 563.78, ALogP 5.59, HBA 5, HBD 1, PSA 82.85, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GIZRMCORNKTMDA-MLCQCVOFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 671.83, ALogP 0.44, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): COCCNC(=O)C1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1ccccc1Cl
InChIKey: JBTAMIBSNFPFOP-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 493.95, ALogP 3.59, HBA 8, HBD 3, PSA 117.85, QED 0.45
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(N2CCN(C(=O)c3ccccc3N(C)C)CC2)c1
InChIKey: FTNOXFRCOIJEQU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.79, ALogP 4.89, HBA 7, HBD 1, PSA 102.5, QED 0.28
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: GJRTWLANOHCWDL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 4.38, HBA 6, HBD 3, PSA 101.74, QED 0.41
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(OCCC4CC4(F)F)cc3c2F)S(=O)(=O)N1
InChIKey: NPMGFSKWFRNUOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 416.38, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C(=N/O)Nc2ccc(F)c(Br)c2)cc1NC(=O)Nc1cncnc1
InChIKey: QSVKFMLOZNPKJJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 572.48, ALogP 6.39, HBA 6, HBD 4, PSA 114.77, QED 0.1
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccccc3)CC2)o1
InChIKey: CDLLGGKJSXWQOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.5, ALogP 2.16, HBA 9, HBD 1, PSA 106.31, QED 0.51
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cn1
InChIKey: YEQLIQZCYJPPOO-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.4, ALogP 3.75, HBA 6, HBD 0, PSA 51.25, QED 0.54
Compound (SMILES): Cc1csc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1
InChIKey: WSRDZFYHMPCZFJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human recombinant A1 adenosine receptor expressed in CHO cells incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 339.38, ALogP 1.5, HBA 9, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): Cc1cc(Br)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: XJLACTQPUJBHDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 428.33, ALogP 4.44, HBA 6, HBD 1, PSA 64.86, QED 0.67
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cc(Cl)cc1Nc1nc2ccccc2s1
InChIKey: ATDUOZTWAARLJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 469.05, ALogP 5.84, HBA 5, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(CN)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: JRRMQFILQBHERI-JCVJZEPNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 681.54, ALogP 4.93, HBA 6, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(-c5ccccc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: MXKGWRJPMUEOCU-FVHUTFJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.6, ALogP 4.46, HBA 7, HBD 1, PSA 80.59, QED 0.37
Compound (SMILES): COC(=O)c1ccc(NC(=O)N2CCN(c3c(Nc4ccccc4C)c(=O)c3=O)CC2)cc1
InChIKey: RRNUPSBLFOTXCB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 448.48, ALogP 2.48, HBA 7, HBD 2, PSA 108.05, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1N
InChIKey: LSEFNNABEULOGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.47, ALogP 2.23, HBA 7, HBD 3, PSA 105.4, QED 0.7
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: CQCIEYAZOQCXRX-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 100.14 nM (pChEMBL 7)
Descriptors: MW 576.65, ALogP 6.96, HBA 10, HBD 0, PSA 90.15, QED 0.12
Compound (SMILES): CCC1CCN(c2ncccc2C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)CC1
InChIKey: DQPGQCFWFJTMHR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 441.6, ALogP 4.68, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc5ccc(/C=C/C6=[N+]7C(=Cc8ccc(-c9cccs9)n8[B-]7(F)F)C=C6)cc5)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: FKNRJXJOVAUZEB-SDNWHVSQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1118.13
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2)c1ccnc(N2CCC(F)(F)CC2)c1
InChIKey: QFGLTFBQXIZADG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 549.64, ALogP 3.68, HBA 7, HBD 3, PSA 114.87, QED 0.46
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(CF)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: DMXYGXMBJJOHAV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 559.56, ALogP 3.68, HBA 7, HBD 0, PSA 72.72, QED 0.41
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccc(F)cc3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: KEOLYTUYZQRZQI-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 612.44, ALogP 6.03, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: SMXPXITVAXJHON-JUKBWLSYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 894.04, ALogP -4.79, HBA 13, HBD 14, PSA 395.48, QED 0.03
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(CCO)n2)c1
InChIKey: LZSJBIYBVBOUGA-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.44, ALogP 2.34, HBA 6, HBD 2, PSA 92.93, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@@H](CCC)c1ncccc1F
InChIKey: HBOUBVJSLHNSNT-YLBAAZJRSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-MYC (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490.56, ALogP 5.58, HBA 7, HBD 1, PSA 81.65, QED 0.34
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: NABQFUFPOOPQTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 9.97 nM (pChEMBL 8)
Descriptors: MW 546.72, ALogP 5.63, HBA 6, HBD 1, PSA 79.26, QED 0.27
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](O)C3)ccn2)c1
InChIKey: CESKTDTZYFEGET-KBXCAEBGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.54, ALogP 2.52, HBA 8, HBD 2, PSA 113.24, QED 0.55
Compound (SMILES): c1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)nc1
InChIKey: LTBSXKNJCNNQFE-DHIUTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Detection of MOR cAMP Agonist Activity: The experiment was performed using a cAMP detection kit from Cisbio (Cisbio #62AM4PEJ).
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 398.57, ALogP 4.02, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccoc2)[C@H]2C=C[C@@H]1C2
InChIKey: SLKSOMMHRLEOCJ-YHFSLCLQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.56, ALogP 3.8, HBA 7, HBD 3, PSA 126.38, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1
InChIKey: SEWPOYPUMQGNQM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.95, ALogP 3.89, HBA 4, HBD 0, PSA 53.76, QED 0.71
Compound (SMILES): [2H]C([2H])(N)CC(O)c1cccc(OCC2CCC(F)(F)CC2)c1
InChIKey: SXUQDOSXLJQVRA-KNXIQCGSSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 299.36, ALogP 3.27, HBA 3, HBD 2, PSA 55.48, QED 0.85
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: OMNTXQFEQNUYPA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 524.5, ALogP 3.91, HBA 7, HBD 2, PSA 126.83, QED 0.45
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: RKJVSDPWOLNCCI-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 536.54, ALogP 3.91, HBA 8, HBD 2, PSA 136.06, QED 0.4
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CC(O)C(CO)C1
InChIKey: UNOZZDCJIFFAKS-GEZWOVEWSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.45, ALogP 3.56, HBA 3, HBD 3, PSA 76.56, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](/C=C/C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: VJDQYOVJAMBDCG-QKXWEHTDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 3522.31
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: SNGPMXFHMQPQFY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 563.67, ALogP 3.99, HBA 7, HBD 3, PSA 114.87, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(O)(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: BCWGYXZJWGOEML-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 705.86, ALogP 4.98, HBA 10, HBD 4, PSA 143.88, QED 0.16
Compound (SMILES): Clc1cccc(-c2n[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: OYGHHMMMYPPFQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 315.76, ALogP 2.51, HBA 5, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: OAEVSFGKJBMVRJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.87, ALogP 3.04, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2ncc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: VFBXPEOPCYDCDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.65, ALogP 2.78, HBA 9, HBD 3, PSA 140.65, QED 0.44
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2cccc(C)c2)nc1OCCO
InChIKey: LRVTVSZSKHWSBE-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 367.41, ALogP 3.21, HBA 7, HBD 2, PSA 99.72, QED 0.66
Compound (SMILES): COc1cc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc(OC)c1OC
InChIKey: RHJGTOMAWYAOCO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 3.02, HBA 8, HBD 3, PSA 119.01, QED 0.27
Compound (SMILES): Cc1[nH]c2ncc3cc2c1-c1cn(nc1C(F)(F)F)CCCC(=O)N(C)Cc1nn(C)c(C#N)c1-3
InChIKey: MNPDDWGYJIGNTR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 482.47, ALogP 3.78, HBA 7, HBD 1, PSA 108.42, QED 0.41
Compound (SMILES): COc1ccc(/C=C2/N=C(c3cccc(Cl)c3Cl)OC2=O)c(OC)c1
InChIKey: ORXQHSZCEOQJNW-RIYZIHGNSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.21, ALogP 4.36, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccc(C#N)c5)cc4F)cc3n2)CC1
InChIKey: KKNXJZMTIWJEEF-GDLZYMKVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.58, ALogP 5.6, HBA 6, HBD 2, PSA 85.07, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ncc(NC(C)(C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: ASMLXYZRKAAXOD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 529.64, ALogP 4.23, HBA 8, HBD 3, PSA 106.51, QED 0.49
Compound (SMILES): CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCC1=O
InChIKey: IMSFHJBONZQKCR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.44, ALogP 2.58, HBA 6, HBD 1, PSA 84.63, QED 0.51
Compound (SMILES): CCOC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](C)NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: LQHYJKIOYASPPP-MQLCVDCJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to AT1R (unknown origin) expressed in Escherichia coli strain BL 21 (DE3) incubated for 20 mins by SDS PAGE analysis
Measurement: Kd = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 597.68, ALogP 3.5, HBA 7, HBD 5, PSA 154.06, QED 0.13
Compound (SMILES): CC(CN(C(=O)c1ccco1)c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: AAHOFHOQVOSTQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 402.54, ALogP 5.27, HBA 3, HBD 0, PSA 36.69, QED 0.54
Compound (SMILES): [N-]=[N+]=NCCCCC(=O)N[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIKey: BSGCRLCBCNPVAG-GOSISDBHSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 543.41, ALogP 3.95, HBA 4, HBD 3, PSA 144.26, QED 0.1
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCC(CO)CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: GVCORBAWGGUJBM-RUZDIDTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 571.72, ALogP 3.91, HBA 6, HBD 2, PSA 103.08, QED 0.43
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccc(Cl)cc2)nc1Cl
InChIKey: DQCFHBWSTVOVLA-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.22, ALogP 4.83, HBA 5, HBD 1, PSA 70.26, QED 0.67
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1)C(C)C)C(=O)OCC
InChIKey: SIBWDPMYVXQULW-UGBDLMATSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 539.58, ALogP 1.72, HBA 7, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: LHTYHUBKEFWIHB-ZDUGHIHNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 900.05, ALogP -0.04, HBA 12, HBD 6, PSA 269.15, QED 0.16
Compound (SMILES): CCOC(=O)[C@H](OCc1cnnn1[C@H](Cc1ccc(O)cc1)C(=O)OC)[C@@H](OCc1cnnn1[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(=O)OCC
InChIKey: AFLRFJGTNJILSU-GOGZTAQTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 724.72, ALogP 1.79, HBA 18, HBD 2, PSA 225.54, QED 0.1
Compound (SMILES): CNc1ccc2ccc(OCc3nnc(-n4cc(Cl)c5c(N)ncnc54)s3)cc2n1
InChIKey: ZWIIREOFJZJGJV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.9, ALogP 3.68, HBA 10, HBD 2, PSA 116.66, QED 0.43
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(N[C@@H]2CC[C@H]2O)nc1N1CCC2(CC1)CC2
InChIKey: COBOECHABUPTSC-DNQXCXABSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 524.69, ALogP 4.37, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCCC4)cc3)cc2)CCCC1.[I-].[I-]
InChIKey: LOAJOIPRASUSAX-UHFFFAOYSA-L
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 669.05, ALogP 10.3, HBA 2, HBD 0, PSA 18.46, QED 0.12
Compound (SMILES): O=C(Nc1ccc[nH]c1=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: KOCGRJDVTYVANJ-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.45, ALogP 5.15, HBA 2, HBD 3, PSA 77.75, QED 0.39
Compound (SMILES): CN1CC=C(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: IENMSQYLYDYHQH-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.4, ALogP 1.17, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCC(CC)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(CC)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: PODJJDFZEXASEU-CFRPJWIQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 918.74, ALogP 4.24, HBA 24, HBD 2, PSA 299.82, QED 0.1
Compound (SMILES): O=C(NCCCNc1ccnc(Nc2cccc(NC(=O)N3CCCC3)c2)n1)C1CCC1
InChIKey: PKEYNQACQWYICF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of recombinant human DRAK1 using KKLNRTLSFAEPG as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 437.55, ALogP 3.57, HBA 6, HBD 4, PSA 111.28, QED 0.45
Compound (SMILES): O=C(NCc1ncn[nH]1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: IWRKWNOQFFAQLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 543.4, ALogP 3.78, HBA 7, HBD 4, PSA 158.41, QED 0.24
Compound (SMILES): O=C(NCc1cnco1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FXKVTUXDWFTMPT-SAZUREKKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 441.41, ALogP 5.41, HBA 4, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XDOOBNYHWWUCRX-ZNLDZGKTSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P30993
Assay: Agonist activity at C5aR1 in mouse RAW264.7 cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 929.13, ALogP -1.39, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: IARNTHMXUOQDQU-XVJUZEHKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 642.8, ALogP 7.3, HBA 5, HBD 4, PSA 116.34, QED 0.05
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COC(F)(F)F)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ZUXPGIWQFGJTBR-UFYCRDLUSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 675.96, ALogP 4.59, HBA 6, HBD 3, PSA 122.83, QED 0.27