lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSC(=S)NCc1cccnc1
InChIKey: XMIIVENAJRQNNL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 212.34, ALogP 2.21, HBA 3, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C#CCOc1ccc(C2(C(=O)N3CCC[C@H]3C(=O)NN(CC(N)=O)C(=O)CF)CC2)cc1
InChIKey: BWCVHFLLLUCVDQ-KRWDZBQOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His-tagged AEP (V18 to Y433 residues) using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as substrate incubated for 30 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.46, ALogP 0.04, HBA 5, HBD 2, PSA 122.04, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIKey: SHSNILXAPAXVEH-LFIBNONCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse Ecto-5'-nucleotidase
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 254.29, ALogP 2.46, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: ODBQOFQAPQVSGM-RCCKNPSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 53210 nM (pChEMBL 4.269999980926514)
Descriptors: MW 426.29, ALogP 2.83, HBA 6, HBD 2, PSA 117.22, QED 0.73
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(F)c2)[C@H](C)C1
InChIKey: WQMGTKKBJJFOGQ-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1ccc(Cl)cc1
InChIKey: OVLZNLFIVGBMBP-AWQFTUOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.84, ALogP 4.25, HBA 5, HBD 2, PSA 58.86, QED 0.43
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nccn3cnnc23)CC1)c1c(F)cccc1Cl
InChIKey: HEDUQVJZMFYALU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 551.98, ALogP 4.33, HBA 9, HBD 1, PSA 97.54, QED 0.35
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccccc1F
InChIKey: JWOPLFZFIUDEON-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 586.08, ALogP 5.72, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(c3ccccn3)C2)cc1
InChIKey: QGZPJORAZASRSN-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)cc(C(F)(F)F)c3)s2)c1=O
InChIKey: VSMINLZTFPKLIY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 383.35, ALogP 2.44, HBA 7, HBD 1, PSA 77.12, QED 0.75
Compound (SMILES): O=C(O)CN(CC(=O)O)CP(=O)(O)O
InChIKey: AZIHIQIVLANVKD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin) using fluorescent cephalosporin FC5 as substrate incubated for 15 mins followed by substrate addition measured by fluorescence based analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 227.11, ALogP -1.41, HBA 4, HBD 4, PSA 135.37, QED 0.41
Compound (SMILES): CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)sc2cc(C(N)=O)cc(OC)c21
InChIKey: ARHAQFCKLQCTAJ-RWAFOWDLSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 798.88, ALogP 3.65, HBA 15, HBD 4, PSA 250, QED 0.08
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(NCCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DOUHCSWDXCYGIA-BHVANESWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 835.48, ALogP 8.14, HBA 11, HBD 4, PSA 163.98, QED 0.08
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)n2c(nc3ccc(F)cc32)N1
InChIKey: JLAFDUCRGWWUOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 355.37, ALogP 4.01, HBA 6, HBD 1, PSA 69.29, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: CRRGGSUAGUNPRJ-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 372.43, ALogP 3.5, HBA 4, HBD 3, PSA 97.11, QED 0.46
Compound (SMILES): CC(=O)Oc1cccc(COC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)c1
InChIKey: QVYQZTGJOVRJOO-FUDKSRODSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 501.58, ALogP 2.39, HBA 7, HBD 3, PSA 139.9, QED 0.24
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: VFSUSQOZPXKSKH-VIICAESSSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 500.04, ALogP 3.97, HBA 6, HBD 2, PSA 83.92, QED 0.66
Compound (SMILES): CC(C)n1nnnc1C(c1ccccc1F)N1CCN(c2ccccc2)CC1
InChIKey: NPSDMPSKVLHUBR-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.47, ALogP 3.3, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)ccc3F)s2)c1=O
InChIKey: YWNMHQWIZBCEIN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.34, ALogP 1.56, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CGPYAXSYKQBYKJ-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.43, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.62
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O[C@H]3CCOC3)cn2)ncc1C(N)=O
InChIKey: JXLWZLUHIKGJID-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.49, ALogP 2.95, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1c2c(nn1-c1ccc(Br)cc1)CSC2
InChIKey: SRBNDDMRYBAQCO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 464.39, ALogP 5.72, HBA 4, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccccc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KQYIWTWVVQHFFU-UGCAPWQASA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.5, ALogP 1.83, HBA 10, HBD 4, PSA 153.34, QED 0.3
Compound (SMILES): CCNC(=O)c1ccc(CC2C(C)(C)CCCC2(O)C(F)(F)F)cc1
InChIKey: BXRSSIVJZDTCCN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 357.42, ALogP 4.1, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccc4ccccc4c3)nc3c2cnn3-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: DRKDTBWOEBSWPZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.61, ALogP 5.24, HBA 6, HBD 1, PSA 66.29, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)cc1
InChIKey: SJBAZHQMFWEDSP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 268.07 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.54, ALogP 4.5, HBA 9, HBD 1, PSA 107.32, QED 0.37
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(NS(C)(=O)=O)cc4)c3c2)cc1
InChIKey: HKQJWLVESRIOGN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.61, ALogP 3.75, HBA 6, HBD 3, PSA 108.36, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(S(=O)(=O)CCl)CC2)cc1
InChIKey: GVTIGWXSHVFXMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 480.97, ALogP 2.74, HBA 6, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(OC)c2)[C@H]1NC(C)=O
InChIKey: RZOWCBOWWRKVOW-SKBVVQJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 470.61, ALogP 4.21, HBA 5, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): O=C(CCNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1)NO
InChIKey: HGTCVHPGPOKCDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 505.32, ALogP 2.85, HBA 6, HBD 6, PSA 165.31, QED 0.2
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)ccc2OC)s1
InChIKey: QTNMJGUANZIUHQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 370.43, ALogP 3.49, HBA 7, HBD 1, PSA 86.23, QED 0.74
Compound (SMILES): N#CCc1cnc(-c2ccc3occc3c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: ZBEPMOZEXLGCTF-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 467.53, ALogP 3.95, HBA 8, HBD 1, PSA 112.87, QED 0.46
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)ncnc12
InChIKey: RQPSUNOZPAGPSW-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 534.03, ALogP 4.48, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FYHRJWMENCALJY-VICXTREFSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2C[C@H]3CC[C@@H]2O3)s1
InChIKey: GOODKCZAIKJEAK-XFBWCDHKSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.94, ALogP 3.92, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(NC(=O)c2ccccc2)cc1.[I-]
InChIKey: LMUNWSKAAGSQKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.48, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(C=O)cc3Cl)ncnc12
InChIKey: NILJWFMCXJNWSG-UHFFFAOYSA-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) incubated for 60 min by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 805.67, ALogP 10.81, HBA 10, HBD 0, PSA 144.42, QED 0.1
Compound (SMILES): Cc1cc(CNC(=O)C(c2ccc(F)cc2)N2CCCCC2)cnc1C
InChIKey: BYQSMMANVDXMHD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus-infected Sf9 cells using biotinylated histone H3 peptide substrate incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 355.46, ALogP 3.68, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCCO2
InChIKey: YUHXCCSHGAGXAU-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.33, ALogP 2.33, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: GQYAVMYYUMSGCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by kinase glo detection reagent based assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 579.06, ALogP 4.36, HBA 9, HBD 2, PSA 135.94, QED 0.2
Compound (SMILES): C[n+]1ccc(Cl)cc1
InChIKey: FRGLQFSDULVWTK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 128.58, ALogP 1.16, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)c1ccc(Cl)cc1
InChIKey: HVYVDYILRIFIIC-LBPRGKRZSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 306.75, ALogP 0.93, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)oc2c1
InChIKey: RSWQTAYFEXQUKY-RELWKKBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 472.48, ALogP 2.09, HBA 8, HBD 1, PSA 146.56, QED 0.35
Compound (SMILES): [2H]C([2H])(O)[C@@H](Nc1nc(Nc2ccc3c(c2)C(C)(C)NC3=O)ncc1-c1nnco1)c1ccc(F)cc1
InChIKey: RWTXXGPUNDKBLW-OMVVLXAOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.48, ALogP 3.53, HBA 9, HBD 4, PSA 138.09, QED 0.32
Compound (SMILES): CN1CCN(c2cc(-c3ccsc3)cc(CC3CCCCC3)n2)CC1
InChIKey: QLYORHWJCBLQOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 355.55, ALogP 4.68, HBA 4, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): O=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2ccccc2)CC1
InChIKey: QNIGCUVOZSBJKM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 481.68, ALogP 6.49, HBA 4, HBD 0, PSA 30.17, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: LJIWIJRUWMBWNY-UFKNTHRASA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1844.13
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(F)c4)cccc32)c(Cl)cc1CNCCO
InChIKey: MULFTNPTWFVTLZ-QFIPXVFZSA-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 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 442.92, ALogP 4.7, HBA 5, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1CCc1ccccc1
InChIKey: SMLZDESFCWUXHH-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 281.38, ALogP 3.85, HBA 3, HBD 1, PSA 33.61, QED 0.74
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)sc12
InChIKey: SGPRWOMWIVQZEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.52, ALogP 4.7, HBA 5, HBD 2, PSA 63.35, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: AJKVNRDXZGVGNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 373.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 509.39, ALogP 7.28, HBA 6, HBD 2, PSA 97.23, QED 0.26
Compound (SMILES): C[C@@H]1C[C@H](N2C(=N)N[C@](C)(c3cccc(-c4cccc(Cl)c4)c3Cl)CC2=O)CC[C@@H]1O
InChIKey: NQNIOGFFUJELEC-MIWLNQLLSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 460.41, ALogP 5.18, HBA 3, HBD 3, PSA 76.42, QED 0.59
Compound (SMILES): Cc1ccc2nc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)sc2c1
InChIKey: XDPYEWPZLFQRCN-RQXXJAGISA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 506.55, ALogP 1.59, HBA 12, HBD 4, PSA 166.23, QED 0.28
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCOCC)c3CN1CC2
InChIKey: HAUUSSMWQKKSAX-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 413.51, ALogP 3.96, HBA 6, HBD 2, PSA 71.39, QED 0.64
Compound (SMILES): Clc1cccc2c1OC1(C=C2)CCNCC1
InChIKey: UCTYKFZJWDXGSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at human 5-HT2BR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 235.71, ALogP 2.87, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): Br.Cc1ccc(S(=O)(=O)NCc2cccc(CNC(=N)c3ccccc3)c2)cc1
InChIKey: VEGOWIRIEQPNAE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of N-terminal his6-tagged recombinant human iNOS expressed in Escherichia coli preincubated for 15 mins followed by NADPH addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.51, ALogP 3.59, HBA 3, HBD 3, PSA 82.05, QED 0.42
Compound (SMILES): COCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOc3ccc(-c4cc(NCc5ccc(Cl)cc5OC(C)C)n5ncnc5n4)cc3)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: JWCJPMLPCCMDBI-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1444.14
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: IIADPPIBLJDDNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 809.84, ALogP 4.7, HBA 13, HBD 4, PSA 209.43, QED 0.09
Compound (SMILES): CCCCCCCCCOP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: BDGDFRKESACBSR-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 462.55, ALogP 7.54, HBA 5, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): COCCOCCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: YHBFOLHZQIMZET-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 760.33, ALogP 7.71, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)COc1ccc(OC(F)(F)F)cc1)C2(C)C
InChIKey: HDKKRSRQHVRDMX-DCHLLWBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 507.51, ALogP 2.09, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccnc3F)c2)cccc1-c1ccccc1
InChIKey: RBNCNOKMBTWJOQ-UHFFFAOYSA-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) incubated for 1 hr by HTRF assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 529.61, ALogP 5.28, HBA 6, HBD 2, PSA 81.71, QED 0.18
Compound (SMILES): Cc1oc2nc1-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=N[C@@H](CS1)c1nc-2c(C)o1
InChIKey: YVSQVYZBDXIXCC-INIZCTEOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 582.51, ALogP 5.77, HBA 16, HBD 0, PSA 194.57, QED 0.21
Compound (SMILES): C[n+]1ccsc1C#N
InChIKey: NBKMUZOBSVVBTA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 125.18, ALogP 0.44, HBA 2, HBD 0, PSA 27.67, QED 0.46
Compound (SMILES): NC(=O)c1cc(N2CCOCC2)c2ccc(CN3C(=O)CCC3=O)cc2n1
InChIKey: QUWBKKVYIMWSRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 368.39, ALogP 0.82, HBA 6, HBD 1, PSA 105.83, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCCOCCCCOCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: RBECNOZCCFLMDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 643.72, ALogP 1.17, HBA 10, HBD 4, PSA 203.3, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: NUKWNBCRJJDVNF-OOFVGKLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 879.48, ALogP 2.11, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCCN)cc1
InChIKey: KKCGUUQZUQYVSM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.61, ALogP 5.02, HBA 6, HBD 3, PSA 111.85, QED 0.27
Compound (SMILES): CC(C)OC(=O)c1nc(Nc2c3c(cc4c2CCC4)CCC3)cs1
InChIKey: KNYSUZXRAIXGLK-UHFFFAOYSA-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 reduction in IL-1beta preincubated for 30 mins followed by ATP addition measured after 1 hrs HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 342.46, ALogP 4.43, HBA 5, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=c1[nH]cnc2ccc(/C=C/c3ccccn3)cc12
InChIKey: ABXVMIPMRGSESG-GQCTYLIASA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 249.27, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2cccc4cccc(OC)c24)n3C)C[C@@H]1CC#N
InChIKey: IKXSAGBSPNYHDD-ZEQRLZLVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.71, ALogP 4.39, HBA 9, HBD 0, PSA 99.75, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2CC)nc2c1c(C)nn2-c1ccccc1F
InChIKey: JSJCMPCJFGQBIS-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.49, ALogP 4.23, HBA 6, HBD 0, PSA 68.84, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cnc(C)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: WCFDRGMZPYCQCY-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 462.45, ALogP 2.42, HBA 11, HBD 3, PSA 152.62, QED 0.37
Compound (SMILES): C[C@@H]1COCCN1c1nc(C2=CCOCC2)nc(-c2cnc(N)cc2C(F)F)n1
InChIKey: HTQVHVPESHFEQI-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.42, ALogP 2.48, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): O=C(Nc1cccc2ncn(C3(c4ccccc4F)CC3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: SIQVMTDPMVXZLR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.3, ALogP 4.73, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CCC3(CCS(=O)(=O)CC3)C2)c(F)c1
InChIKey: ZTQLTVVZCKVDKJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.53, ALogP 4.13, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(F)cc5Cl)C4)ncnc3n2)cc1
InChIKey: SJRIXDNZNCKODI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.96, ALogP 4.45, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): N#CC(C#N)=Cc1cccc2c1ccn2Cc1ccccc1
InChIKey: ZKMDENPWWCBZMY-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 283.33, ALogP 4.12, HBA 3, HBD 0, PSA 52.51, QED 0.68
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: VOFGMICEEOLJKD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-Arg-AMC as substrate by fluorometric analysis
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 394.33, ALogP 4.14, HBA 7, HBD 3, PSA 107.17, QED 0.58
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccc(COc4ccc(Br)cc4Cl)c3)[C@H]2SC1
InChIKey: JLSMNSBJHXDQEN-XMSQKQJNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 30150 nM (pChEMBL 4.519999980926514)
Descriptors: MW 549.83, ALogP 4.22, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): CC1(C)CCc2c(O)cc(CCc3cc(O)c4c(c3)C[C@@H]3C(C)(C)[C@H](OC=O)CC[C@@]3(C)O4)cc2O1
InChIKey: CFKFSLXHHGZHHP-VOKYQHOCSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 494.63, ALogP 5.66, HBA 6, HBD 2, PSA 85.22, QED 0.52
Compound (SMILES): COc1ccc(CNc2cnc(C(=O)O)cc2C(=O)O)cc1
InChIKey: FRXQENHLNWKEGR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.29, ALogP 2.1, HBA 5, HBD 3, PSA 108.75, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccc(C(F)(F)F)cc1)CC2
InChIKey: GYLHWNXLDUCHKW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 724.18, ALogP 9.5, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): COc1c(NCc2ccc(OCc3cccc(C#N)c3)c(CNCCO)c2)cccc1-c1ccc2cc[nH]c2c1
InChIKey: FQELFSRLOYQIQH-UHFFFAOYSA-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) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 532.64, ALogP 5.99, HBA 6, HBD 4, PSA 102.33, QED 0.15
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIKey: YXXZXFHNQPWLAW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 197.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.32, ALogP 2.73, HBA 7, HBD 3, PSA 94.32, QED 0.69
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIKey: UMHKKEXYQYVUPL-UHFFFAOYSA-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 reduction in IL-1beta production pre incubated for 3 hrs followed by nigericin addition measured after 1 hrs by resazurin staining based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 401.49, ALogP 2.89, HBA 5, HBD 2, PSA 97.39, QED 0.82
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QOFOEVNYGMELQV-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.42, ALogP 0.77, HBA 9, HBD 3, PSA 188.6, QED 0.29
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cccnc3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: ZQDKLKGERFYEDA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.89, ALogP 3.98, HBA 9, HBD 0, PSA 91.11, QED 0.43
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CNC(C)(C)C(=O)O)c3)o2)cccc1-c1ccccc1
InChIKey: XCKABYQXNHLPMP-UHFFFAOYSA-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 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.62, ALogP 5.87, HBA 7, HBD 2, PSA 97.48, QED 0.25
Compound (SMILES): CC(=O)c1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: ZYMZQYTUFNJJOX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 240.24, ALogP 2.96, HBA 3, HBD 0, PSA 53.75, QED 0.76
Compound (SMILES): COc1cc2c(C(=O)N3CCCc4ccccc43)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: AYYVTBSGRUMJTR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 483.57, ALogP 4.67, HBA 6, HBD 0, PSA 64.01, QED 0.41
Compound (SMILES): COC1([C@H](NC(=O)c2ccc(C#CC#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1
InChIKey: QVQHZORAUGAARX-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of recombinant Pseudomonas aeruginosa LpxC expressed in Escherichia coli
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 420.44, ALogP -1.16, HBA 7, HBD 4, PSA 142.03, QED 0.26
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NC[C@@H](O)CNCC1CCCCC1
InChIKey: AGQFRFDHZZBREO-QHCPKHFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.56, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): C=CC(=O)NCc1ccccc1Cl
InChIKey: FSSWCCVGVUIENN-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of CHIKV nsP2 protease by FRET assay
Measurement: IC50 = 1000000 nM (pChEMBL 3)
Descriptors: MW 195.65, ALogP 2.14, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1cccc2[nH]nc(C3=CCCNC3)c12
InChIKey: OWAUQTRUMWLABY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 108.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 229.28, ALogP 1.95, HBA 3, HBD 2, PSA 49.94, QED 0.83
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1CCC2
InChIKey: AXFUVKIJAUFLLV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as decrease in uric acid level by spectrophotometric analysis
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 285.32, ALogP 3.18, HBA 4, HBD 2, PSA 81.32, QED 0.89
Compound (SMILES): O=C(NC1CCCC1)c1cnn(-c2cccc(O)c2)c1
InChIKey: NLZPISDVDMJGHJ-UHFFFAOYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Inhibition of MLLT3 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 271.32, ALogP 2.25, HBA 4, HBD 2, PSA 67.15, QED 0.9