lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIKey: XLERULNHRIPACL-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/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 451.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 447.92, ALogP 5.8, HBA 5, HBD 2, PSA 78.6, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MDSGYDQSLJKTTP-UHFFFAOYSA-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 cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.63, ALogP 3.21, HBA 8, HBD 2, PSA 135.92, QED 0.3
Compound (SMILES): Fc1c(-c2cccc3ccccc23)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc12
InChIKey: OWUYPNQJQNVYRX-SZPZYZBQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 4.93, HBA 7, HBD 1, PSA 66.41, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1F
InChIKey: DURDNNDYEAXLMB-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 352.33, ALogP 4.49, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-GWVAEIQVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity against human STING H232 variant transfected in HEK-293T cells co-expressing ISRE.ISG54 incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CC1(NC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)CCNC1=O
InChIKey: HLRBRYOYYAYRBH-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 455.48, ALogP 4.22, HBA 2, HBD 3, PSA 73.99, QED 0.54
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3c(Cl)c(N)ccc23)c1
InChIKey: JYBRMHCPJWBJBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 5.93, HBA 3, HBD 2, PSA 56.97, QED 0.41
Compound (SMILES): Cn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCOC[C@H]3c3ccc(F)cc3)CC23CCCC3)cn1
InChIKey: CPVIMFCIUPHVAE-ABYGYWHVSA-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 550.64, ALogP 2.97, HBA 8, HBD 1, PSA 105.72, QED 0.54
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIKey: WYDZHPSQPMAQIS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.74, ALogP 3.67, HBA 9, HBD 1, PSA 68.59, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc([C@](C)(O)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: FMGUSENLDQRBPK-XMMPIXPASA-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 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.65, ALogP 2.39, HBA 8, HBD 4, PSA 144.75, QED 0.44
Compound (SMILES): C=CS(=O)(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(OC)c1)c1cccnc1
InChIKey: VRQYHLFPLNAMQP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.66, ALogP 4.77, HBA 5, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): CC(C)(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIKey: KWAURGCHFYCYPQ-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 557.52, ALogP 5.73, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(C#N)CC4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: WGMYTIGKQPJGBB-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 548.71, ALogP 4.75, HBA 7, HBD 2, PSA 118.43, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: LFAJGEMIHUWQCA-DCGQHTSRSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 2131.58
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccn3)c3ccccc3n2)c1
InChIKey: XZBKRYFZISVPJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCOc5ccc(C6CCC(=O)NC6=O)cc5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: JQXUGPKGNONGRJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 764.87, ALogP 3.95, HBA 12, HBD 4, PSA 217.09, QED 0.09
Compound (SMILES): FC(F)(F)c1cc(NCC#Cc2ccc(Cl)cc2)ccn1
InChIKey: FYXDOUYQXIQLLK-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.71, ALogP 4.22, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: KKOLUVANADLONF-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 358.87, ALogP 3.14, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): C[C@](O)(c1ccc2cnc(Nc3ccc(-n4ccc(CO)n4)cc3F)cc2n1)C1CCNCC1
InChIKey: IEGUVVCSOPRFMZ-RUZDIDTESA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 462.53, ALogP 3.4, HBA 8, HBD 4, PSA 108.12, QED 0.35
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCN1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: STAHMXIYSLAGBJ-NOZRDPDXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.62, ALogP 2.98, HBA 6, HBD 1, PSA 53.52, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(C)Sc3nncn3C)c2)c1
InChIKey: JOWYGCNDSXPGPH-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 30 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCCCC3)[nH]c2n1
InChIKey: LJWQZVUYCOFTOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 521.6, ALogP 5.98, HBA 6, HBD 3, PSA 109.82, QED 0.26
Compound (SMILES): Cc1ccc(-c2c[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn3c2=O)c(O)c1
InChIKey: HLBGHJRSTIRFTP-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 441.92, ALogP 5.61, HBA 4, HBD 2, PSA 70.39, QED 0.38
Compound (SMILES): COC1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1
InChIKey: KCKWHDBZVCIPGA-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 555.6, ALogP 4.12, HBA 7, HBD 0, PSA 72.72, QED 0.44
Compound (SMILES): COc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)CCC3CCCCC3)CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CCc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1
InChIKey: LTYLQIADCJWBNS-HXRSGTAXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1425.81
Compound (SMILES): O=C(O)c1ccc2oc(CNC(=O)c3cnn4cccnc34)cc2c1
InChIKey: HMDSISJUQIPTNZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)CCNCc1ccc(Cl)c2cccnc12
InChIKey: SAQKURNMGBDGNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 1 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.84, ALogP 1.87, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): Cc1c(COc2ccc(CNCCN(C)C)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: WQTHPPHOWYYMQR-UHFFFAOYSA-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 disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.53, ALogP 4.8, HBA 5, HBD 1, PSA 67.64, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-HUYGOBHQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: GURZUWFSGGFJLA-FTQJZPFOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: BIGBPJNDOLLOPE-LJWNLINESA-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 689.77, ALogP -0.7, HBA 10, HBD 5, PSA 219.74, QED 0.21
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(-c4ccc(F)nc4)cc3)C2)CC1
InChIKey: RZOWHGZTJFOGNU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.47, ALogP 3.04, HBA 5, HBD 0, PSA 69.89, QED 0.59
Compound (SMILES): Cc1cc(Nc2cccc(F)c2F)nc(-n2nc(C)cc2C)n1
InChIKey: QLFQGWLQZFUQTJ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.33, ALogP 3.61, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: GTAYOEOGYMYOHF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin)
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 350.51, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc(C2CC2Nc2ncnc3c2sc2nc(C)cc(C)c23)cc1
InChIKey: LHXUNEYIVZYZPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 376.49, ALogP 4.83, HBA 6, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): CC(=O)N(C)CCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WXXQKJIKLTYEMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 446.46, ALogP 1.87, HBA 9, HBD 1, PSA 101.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)Nc2nncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: MENKHHRMXNTORW-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 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 495.95, ALogP 3.98, HBA 10, HBD 3, PSA 126.56, QED 0.37
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OCCCCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: IDMSNQMAKINVRD-WKFUTDLLSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) preincubated for 5 mins followed by addition of pNPG substrate and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 643.77, ALogP 4.13, HBA 11, HBD 4, PSA 151.29, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1Br)C(N)=O
InChIKey: NOTBTEPSIBEBDX-CLJLJLNGSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 605.54, ALogP 2.84, HBA 4, HBD 6, PSA 163.19, QED 0.08
Compound (SMILES): CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: FLEOKEKDZHOOHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.89, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COC1CN(c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)c(N3CCC4(CC3)CC4)n2)C1
InChIKey: AHAOGUCCFOZPLN-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 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 527.69, ALogP 3.63, HBA 7, HBD 2, PSA 103.87, QED 0.57
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc(Cl)c1
InChIKey: UERGTNHPAUDQLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.94, ALogP 4.35, HBA 5, HBD 0, PSA 63.41, QED 0.55
Compound (SMILES): COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: BUB1 biochemical assay (low ATP)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 547.56, ALogP 5.34, HBA 9, HBD 2, PSA 103.55, QED 0.21
Compound (SMILES): C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N2CCN(CC2)c2ccc(F)cc21
InChIKey: OFPIIBWMBOYFNK-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.4, ALogP 2.32, HBA 6, HBD 1, PSA 65.77, QED 0.66
Compound (SMILES): CC1(C)CCCC(C)(C)N1CCOc1ccc(Cl)cc1.Cl
InChIKey: SGUIZGSQOSXRET-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 measured after 120 mins by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.85, ALogP 4.76, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc([C@@H](OC(C)C)C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: FOENAZLLPOCDBA-HXUWFJFHSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 640.52, ALogP 4.66, HBA 9, HBD 6, PSA 200.43, QED 0.12
Compound (SMILES): O=C(O)CCn1cc(C(=O)NCCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: WJCVJAAKDIWERJ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Binding affinity to eGFP-fused human TEAD2 (217 to 447 residues) expressed in CHO-K1 cells by microscale thermophoresis analysis
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.31, ALogP 4.3, HBA 4, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)[C@@H]4C[C@H](F)CN4)ccc23)c1
InChIKey: KPNKOEZFIZLSMZ-ZWHLOQRUSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 611.69, ALogP 3.75, HBA 6, HBD 3, PSA 109.46, QED 0.28
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
InChIKey: ILZKRBIRXPPITK-MQSABZPESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to wild-type human partial length AKT1 expressed in bacterial expression system assessed as residual binding level by Kinomescan method
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 884.48, ALogP 4.4, HBA 12, HBD 4, PSA 197.48, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)c1ccc(C(F)F)[nH]c1=O
InChIKey: HXGSCOKRKZHAOB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.46, ALogP 4.91, HBA 3, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): Cc1cnc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1C(=O)N1CCC2c3ccccc3OC2C1
InChIKey: BSYCHIADUDGUNU-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation measured after 60 mins by fluorescence based microplate reader assay
Measurement: EC50 = 39.39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.61, ALogP 4.48, HBA 5, HBD 0, PSA 86.53, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)nc(C(C)(C)O)n1
InChIKey: USMKVCNRHUPELX-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 529.66, ALogP 2.71, HBA 8, HBD 3, PSA 133.75, QED 0.5
Compound (SMILES): CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JOCTYTTWXFJGIJ-UTGUJQJDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.44, ALogP -1.7, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): CCCCC#Cc1ccc(NCCOCC)c(C(N)=O)c1
InChIKey: HMLAUAKODCXATA-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 = 7544 nM (pChEMBL 5.119999885559082)
Descriptors: MW 288.39, ALogP 2.78, HBA 3, HBD 2, PSA 64.35, QED 0.57
Compound (SMILES): CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)c1nncn1C
InChIKey: GQVRIESWPBYISN-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.39, ALogP 4.81, HBA 4, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): Cc1ccccc1Sc1ccc2n[nH]c(=O)n2n1
InChIKey: YINUUADSNKHBHI-UHFFFAOYSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.31, ALogP 1.88, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): N#CC1CCN(CCNC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)CC1
InChIKey: OTEJRMSNRVRQAR-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 425.49, ALogP 2.97, HBA 6, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): O=C(NCC1CC(F)(F)C1)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KXSQLMUDDMLDOD-GASCZTMLSA-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 448.44, ALogP 5.91, HBA 1, HBD 2, PSA 44.89, QED 0.47
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCCC(C#N)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: QVAOWMYYBMYJDX-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 548.71, ALogP 4.75, HBA 7, HBD 2, PSA 118.43, QED 0.51
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C3CC3)cc(C(F)(F)F)n2)c1
InChIKey: WBVDELLVVOVTEQ-LBPRGKRZSA-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 447.49, ALogP 5.21, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCS(=O)(=O)C[C@H]1c1cc(F)ccc1F
InChIKey: JATKNZZMWBFING-JTSJOTPCSA-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 612.7, ALogP 3.78, HBA 7, HBD 1, PSA 112.81, QED 0.48
Compound (SMILES): O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: XREZIAMDGRLMGZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.21, ALogP 1.33, HBA 4, HBD 2, PSA 89.27, QED 0.84
Compound (SMILES): O=C(c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12)N1CCC1
InChIKey: CDRXJWLYNKIDKO-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 434.49, ALogP 3.58, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)n1
InChIKey: JJTIIUBMRXSDKW-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 520.68, ALogP 3.19, HBA 7, HBD 2, PSA 125.54, QED 0.6
Compound (SMILES): COc1cc(C(=O)O)ccc1-c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIKey: QBEIBRHAHNLGRK-WVDZOPJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.57, ALogP 6.9, HBA 3, HBD 2, PSA 65.56, QED 0.29
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2nccnc2c1
InChIKey: IRQBQPNOWKSJBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 402.44, ALogP 2.77, HBA 8, HBD 2, PSA 91.75, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3CCC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: IRGXBESXEJUBAU-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 574.7, ALogP 4.95, HBA 7, HBD 2, PSA 107.53, QED 0.48
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ncccc3C2=O)C2(CCCC2)C1
InChIKey: QDJKLSKQCLJFHR-ACVCQEAVSA-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 453.63, ALogP 4.17, HBA 4, HBD 1, PSA 73.74, QED 0.73
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cccs1
InChIKey: QDJVUINYHZXGMP-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 405.45, ALogP 2.48, HBA 6, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): Cc1cc(C)cc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIKey: LJXCZBVMSJKMGS-UHFFFAOYSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 272.33, ALogP 2.19, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C3(C(F)(F)F)COC(C)(C)O3)nc2N2CCC3(CC2)CC3)n1
InChIKey: QXDPJIUNOVVORV-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 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 611.69, ALogP 4.73, HBA 8, HBD 2, PSA 122.75, QED 0.48
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2cc1F
InChIKey: YICDYXUSGXQKLK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.5, ALogP 6.49, HBA 5, HBD 3, PSA 88.17, QED 0.23
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccnc1
InChIKey: MBHMORKSXNOYLA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.39, ALogP 4.86, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cnn(-c3cnsc3)n2)(C2CC2)N1
InChIKey: QIHIGASQAWVZFS-ZDUSSCGKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.36, ALogP -0.56, HBA 8, HBD 3, PSA 130.9, QED 0.62
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c(C)c1
InChIKey: MEYOEJXXOISPJX-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.49, ALogP 3.96, HBA 4, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: XNEBTFUUTKNCQR-CUPIEXAXSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 771.92, ALogP 1.39, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GAESUMXHPCHJKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE assessed as inhibition constant using acetylthiocholine iodide as substrate measured every 2 mins by lineweaver-burk plot analysis
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIKey: JRRRQHJGIOSHEE-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.45, ALogP 2.72, HBA 8, HBD 2, PSA 83.79, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N[C@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PSMAXDXRRXYNRF-LUKCZKMGSA-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 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 789.89, ALogP 0.31, HBA 11, HBD 6, PSA 257.04, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(C(C)(C)O)c1
InChIKey: YONPQQPOQNTCJC-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 512.68, ALogP 4.54, HBA 6, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIKey: GBXKJJKTNOLFGK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.47, ALogP 2.75, HBA 8, HBD 1, PSA 100.03, QED 0.51
Compound (SMILES): Cc1cccc2sc(NC(=O)COc3ccc4cc(/C=C5/SC(=O)NC5=O)ccc4c3)nc12
InChIKey: JHUAWJKZVUHRNQ-VXLYETTFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.55, ALogP 5.1, HBA 7, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): FC(F)Cn1ncc(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)CC4F)cc3n2)c1Cl
InChIKey: RVTURZXNKLURLJ-UHFFFAOYSA-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) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 501.34, ALogP 4.67, HBA 7, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): CC(O)CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N
InChIKey: OPLNZGRSQIIIAO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.12, ALogP 1.56, HBA 4, HBD 3, PSA 88.24, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1
InChIKey: HSAOWUKNHMVFTJ-OAQYLSRUSA-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 569.73, ALogP 3.32, HBA 8, HBD 2, PSA 113.1, QED 0.52
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc(C(F)(F)F)c1
InChIKey: KRBOLMZIHCLEGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 470.49, ALogP 4.71, HBA 5, HBD 0, PSA 63.41, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)cc1
InChIKey: MRKBPPGUJITWCF-UHFFFAOYSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 594.52, ALogP 5.45, HBA 8, HBD 2, PSA 138.83, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: NONZLXFUBQFSBF-OXJNMPFZSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.54, ALogP 0.86, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCCO)nc3c2)[C@@H](O)[C@H]1O
InChIKey: SIHODQCZASLZLJ-MQYXYMALSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 1.88, HBA 9, HBD 5, PSA 142.34, QED 0.29
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(N(C)C)cc3)c2c1
InChIKey: NWUAOYRCXWAFJP-VULFUBBASA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.51, ALogP 3.24, HBA 4, HBD 4, PSA 88.53, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UHEJRAABOOBYET-LEWJYISDSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.6, ALogP 0.1, HBA 5, HBD 7, PSA 206.28, QED 0.08
Compound (SMILES): Cc1ccc2nc3c(c(NCCNc4nc(-c5ccncc5)cc(=O)n4C)c2c1)CCCC3
InChIKey: LCVXGVRFXDBQSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.55, ALogP 4.1, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2cc(Cl)ccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: YMHBIYLKSFOPQJ-MRFFXTKBSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 626.41, ALogP 4.73, HBA 5, HBD 3, PSA 113.6, QED 0.31
Compound (SMILES): O=C(NCc1ccco1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: MWIMWOFYXAJAEA-AREMUKBSSA-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 462.55, ALogP 3.41, HBA 6, HBD 2, PSA 100.6, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1CNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1ccccc1Cl
InChIKey: ZSUBLANFNMBIBS-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.98, ALogP 4.97, HBA 8, HBD 3, PSA 117.85, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AKSIEPNWFYPGLK-KZHWKFAQSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human Bfl-1 (1 to 149 residues) expressed in Rosetta-gami (DE3) using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1801.04