lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: FWCWUNNRZHETLS-UHFFFAOYSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 604.47, ALogP 3.36, HBA 9, HBD 6, PSA 208.27, QED 0.15
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: PCKSOAZIMLQBHU-QUSUUWNGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1888.23
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5cncc(Cl)n5)cc4)CC3)c(F)cc2c1=O
InChIKey: NYUUJNXGSKYSKA-NWBJSICCSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 627.06, ALogP 4.24, HBA 10, HBD 2, PSA 162.45, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)C(C)C
InChIKey: JZJGSXIELODRCZ-IXSOEHMWSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 2515.01
Compound (SMILES): CNC(=O)COc1ccc2cnc(C(=O)Nc3cccc([C@@H](C)Sc4nncn4C)c3)cc2c1
InChIKey: PUFHJPREWLJYMW-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.56, ALogP 3.59, HBA 8, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc(OC2CC2)c(Cl)c1
InChIKey: QOAOGCDLJINVPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.07, ALogP 2.8, HBA 7, HBD 1, PSA 97.41, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1C(=O)c1ccccc1
InChIKey: NFPVIOYERZRFSN-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 607.03, ALogP 6.15, HBA 8, HBD 3, PSA 150.02, QED 0.21
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccccc3)nn12
InChIKey: MWNQHJUXLZOUQJ-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 244.28, ALogP 1.57, HBA 5, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: ZQJRKTURVAEJRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.45, ALogP 3.73, HBA 4, HBD 3, PSA 84.22, QED 0.59
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccc(F)cc4)c3n2)cn1)NO
InChIKey: HOVGKOOPZPOCIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 437.48, ALogP 3.62, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC(F)C1
InChIKey: SZHKBPKMBVZLGU-MRXNPFEDSA-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 529.54, ALogP 4.22, HBA 6, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(F)c2)cc(OC)c1O
InChIKey: TZBDRULWWNTJCJ-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.35, ALogP 3.35, HBA 5, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): Cc1cc(N[C@H]2CC[C@@H]([N+](=O)[O-])CC2)nc(-n2nc(C)cc2C)n1
InChIKey: XQMPVWWYJURNSC-OKILXGFUSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 2.59, HBA 7, HBD 1, PSA 98.77, QED 0.68
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(-c5ccc(CNCCS(C)(=O)=O)o5)c5c(N)ncnc54)c3)cc2n1.O=C(O)C(F)(F)F
InChIKey: MZZGGOHKAGTANZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 598.69, ALogP 3.96, HBA 12, HBD 3, PSA 163.08, QED 0.19
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: VNUGHVHNCLHSJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460.4, ALogP 5.33, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): O=C([C@H](CO)c1ccccn1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: SGXROAYMXVVXLF-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.5, ALogP 0.17, HBA 8, HBD 1, PSA 122.16, QED 0.63
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(N)=O)ncc4F)cc3n2)CC1
InChIKey: DDPAPPCCQQJSAP-JOCHJYFZSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 424.48, ALogP 2.56, HBA 7, HBD 3, PSA 117.26, QED 0.58
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C(C)C2CCOCC2)O3)cc1
InChIKey: KZGFWVZFHANHGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 499.67, ALogP 5.5, HBA 5, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): CCCN1CC#CCN(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: NDSZWPQHPFQQDZ-XNCRXQDQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125I]-Tyr-Bpa-Ala-hexarelin from rat CD36 receptor in heart tissue membrane incubated for 60 mins by competitive receptor binding assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 957.15, ALogP 1.78, HBA 9, HBD 10, PSA 281.77, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCn2cc(nn2)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: BYUNJBHMTDYKQI-RGIPJCQOSA-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 769.97, ALogP 1.15, HBA 11, HBD 6, PSA 230.74, QED 0.21
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC(C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: NPFZCGSXLDQLLT-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 522.53, ALogP 3.46, HBA 7, HBD 0, PSA 87.28, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MKKYCVDHNWHQPM-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 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 671.76, ALogP 3.18, HBA 10, HBD 3, PSA 213.78, QED 0.08
Compound (SMILES): O=C(NCCn1cncn1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VHCCLDQALDOGAX-SHTZXODSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 439.44, ALogP 4.15, HBA 4, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: MXGNGPKRODBIHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 10.61 nM (pChEMBL 7.96999979019165)
Descriptors: MW 535.69, ALogP 5.83, HBA 6, HBD 1, PSA 79.51, QED 0.27
Compound (SMILES): O=C(NCc1ccc2cc(CO)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: AWEICSMJXXULJM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 348.36, ALogP 1.6, HBA 5, HBD 3, PSA 99.49, QED 0.52
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(OC(F)(F)F)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: PATNWSQXRKVKMT-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.51, ALogP 3.73, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(C)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: FXLXWCNABWFGGC-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 42.23 nM (pChEMBL 7.369999885559082)
Descriptors: MW 522.68, ALogP 6.25, HBA 10, HBD 0, PSA 90.15, QED 0.14
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: KLFFWYQWIHDUEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.52, ALogP 6.15, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CCC(C)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: MEWDXKDINWAFTB-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 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 271.34, ALogP 1.25, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@@H](C)N1CCOCC1
InChIKey: DVXKDRBZBOJVGG-WHEFHEQHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using BTK peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 60 mins by flourescence based plate reader assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.57, ALogP 3.07, HBA 5, HBD 2, PSA 90.14, QED 0.64
Compound (SMILES): O=C1CN(C(=O)c2ccccc2)CCN1CC1(O)CCN(C(=O)NCc2ccccc2)CC12CCCC2
InChIKey: HQZJQKBWSFIJOY-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.63, ALogP 2.88, HBA 4, HBD 2, PSA 93.19, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](C)Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIKey: CWFHDWACYRWCLF-SNVBAGLBSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.84, ALogP 2.74, HBA 6, HBD 4, PSA 122.7, QED 0.49
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: JSOHDKCTJLUICO-CUPIEXAXSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 803.32, ALogP 6.97, HBA 7, HBD 4, PSA 151.93, QED 0.12
Compound (SMILES): COc1ccccc1CCNC(=O)Nc1ccc(Cl)cc1
InChIKey: AFUMORCVIQBUAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.78, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIKey: DBIWGHBJXDMJBJ-ZCNNSNEGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human AviTEV6His-tagged KRAS isoform 4B wild type (1 to 169 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 514.61, ALogP 4.1, HBA 8, HBD 2, PSA 86.64, QED 0.41
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(Cl)cc1
InChIKey: HDCUYRGKZOCIPB-HXKJARSHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 0.673 nM (pChEMBL 9.170000076293945)
Descriptors: MW 555.8, ALogP -0.17, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): CCN1CCCCC1CNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: FIKDATSDVHBPGD-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 = 990 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 3.61, HBA 5, HBD 1, PSA 66.71, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(C)(O)CC2)n1
InChIKey: HAVUWHRUVJAJKO-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 558.71, ALogP 2.5, HBA 9, HBD 4, PSA 147.99, QED 0.38
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2cccnc2Br)N=C(Nc2nc3ccccc3o2)N1
InChIKey: RTLGGUAGSFSYKK-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 511.37, ALogP 3.86, HBA 10, HBD 3, PSA 130.22, QED 0.35
Compound (SMILES): C#CCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: LZWIURRWMCSJSD-VQIWEWKSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 565.7, ALogP 6.08, HBA 9, HBD 2, PSA 134.61, QED 0.09
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2ccccc2o1
InChIKey: WKJDTRLNFBGACW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.54, ALogP 4.71, HBA 5, HBD 1, PSA 61.61, QED 0.65
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(ccnc4C(F)(F)F)C3=O)c2)COC1
InChIKey: SPHSOCXTOVIHHN-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 429.4, ALogP 2.9, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(F)cc(F)cc12)N[C@H]1CCNC1=O
InChIKey: ZAESTKVBSLOHJM-KRWDZBQOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 383.4, ALogP 3.05, HBA 2, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2Br)C(c2ccccc2Br)N=C(Nc2nc3ccccc3o2)N1
InChIKey: MSUUMZBAOOUHDX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of GALK (unknown origin) incubated for 1 hr and measured by qHTS assay
Measurement: IC50 = 3260.9 nM (pChEMBL 5.489999771118164)
Descriptors: MW 581.27, ALogP 6.38, HBA 6, HBD 3, PSA 91.55, QED 0.26
Compound (SMILES): CN(CCO)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ADKNIXUSMBEPHF-HDJSIYSDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 402.42, ALogP 4.2, HBA 2, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3Cc2cccc(F)c2)c(C(F)(F)F)c1
InChIKey: KJAMPXCVWNHZDN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.43, ALogP 4.47, HBA 4, HBD 2, PSA 76.12, QED 0.41
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: XIXMLCBRBJTWJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 557.74, ALogP 6.02, HBA 5, HBD 1, PSA 66.37, QED 0.3
Compound (SMILES): C[C@@H]1CNCCN1C(=O)[C@H](C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: FRQUDOGWPZXZKY-CABCVRRESA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.49, ALogP 1.18, HBA 5, HBD 2, PSA 73.37, QED 0.85
Compound (SMILES): O=C1CC(N2CCN(c3ncccn3)CC2)CN1c1cccc(N2CC[C@@H](F)C2)c1
InChIKey: CTFLAACDFPXTRN-DIAVIDTQSA-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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 410.5, ALogP 1.95, HBA 6, HBD 0, PSA 55.81, QED 0.77
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIKey: RUENPJLKDXSHQQ-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)n2nc(C)cc2n1
InChIKey: KUBQINWNFNLCCF-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 417.47, ALogP 2.24, HBA 8, HBD 1, PSA 99.23, QED 0.53
Compound (SMILES): CCN(CC)CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: FVNIZUDQMBOWDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.63, ALogP 3.99, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): O=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CC(F)C1
InChIKey: WUITZJPUOATDLE-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.46, ALogP 3.69, HBA 6, HBD 2, PSA 90.04, QED 0.66
Compound (SMILES): CC1=C(C(=O)NCc2cnn(Cc3ccccc3)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: OBMLAOLZPFDWCB-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 581.08, ALogP 5.32, HBA 9, HBD 4, PSA 135.39, QED 0.19
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): CC(C)OC(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: GVIFYDSYPLNPOJ-IBUACTADSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 778.52, ALogP 1.86, HBA 22, HBD 3, PSA 293.75, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)Nc2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: XZTMGGAUXLQDLL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): CCCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: PDNSTVKJVRKBRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.58, ALogP 6.53, HBA 9, HBD 2, PSA 125.11, QED 0.22
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1
InChIKey: XGYALAQMWXBLEB-CABCVRRESA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.49, ALogP 1.18, HBA 5, HBD 2, PSA 73.37, QED 0.85
Compound (SMILES): O=C1CCc2cc(NC(=O)c3ccc([N+](=O)[O-])o3)ccc2N1
InChIKey: BAALBRKTZLZYDR-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 301.26, ALogP 2.32, HBA 5, HBD 2, PSA 114.48, QED 0.67
Compound (SMILES): Cn1cnc2ccc(-c3cc(N)nc(N)c3)nc21
InChIKey: OTTCGEUJEJJYNC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 240.27, ALogP 1.19, HBA 6, HBD 2, PSA 95.64, QED 0.67
Compound (SMILES): CCCC(CCC)Nc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: DMPJOOPJVKZPOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 536.64, ALogP 7.31, HBA 9, HBD 2, PSA 125.11, QED 0.19
Compound (SMILES): Cc1c(F)cccc1NC(=O)Nc1ccc2c(c1O)S(=O)(=O)CCC2=O
InChIKey: LZWZQKBIBFKIOD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.38, ALogP 2.84, HBA 5, HBD 3, PSA 112.57, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CSc1ccc(/C=C/C(=O)O)cc1
InChIKey: DOSVYBIGTSYTQD-RUDMXATFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.48, ALogP 6.67, HBA 4, HBD 1, PSA 50.19, QED 0.26
Compound (SMILES): CC1=C(C(=O)NCc2ccc(C(=O)O)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: OLAPBFYLCOCBOH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 515.96, ALogP 4.88, HBA 7, HBD 4, PSA 128.85, QED 0.29
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3cc(OCC4CCOCC4)c(C(=O)OCC4CCOCC4)cc3c2)cc1
InChIKey: CKAMCSNFIUTDCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 623.81, ALogP 6.64, HBA 7, HBD 0, PSA 91.37, QED 0.21
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(CP(C)(C)=O)n2)c1
InChIKey: TZPGVBYAUDGXTG-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 535.56, ALogP 4.33, HBA 9, HBD 1, PSA 125.82, QED 0.36
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: IJZIAKWWSACXQB-LZLYRXPVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 485.34, ALogP 3.09, HBA 9, HBD 3, PSA 120.34, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1F
InChIKey: DKLFTDOPHVNBBI-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.02, ALogP 4.34, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3nnc4ccccn34)cc2)cn1
InChIKey: KVWXDAAUUKVBFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Affinity Phenotypic Cellular interaction: (Inhibition of pSTAT S727 in NK-92 cells) EUB0000163b CDK8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 2.35, HBA 6, HBD 0, PSA 68.32, QED 0.57
Compound (SMILES): CC(C)N(Cc1cccc(-c2nc(N(C)C)no2)c1O)c1ccc2[nH]nc(C(=O)O)c2c1
InChIKey: GUFIEDVPSKMGEF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.47, ALogP 3.5, HBA 8, HBD 3, PSA 131.61, QED 0.4
Compound (SMILES): Cc1c(COc2ncnc(N[C@@H](Cc3c[nH]cn3)C(=O)O)n2)cccc1-c1ccccc1
InChIKey: IDVMLBLVHFCKBI-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.47, ALogP 3.26, HBA 7, HBD 3, PSA 125.91, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C[C@@H](C)O)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: DPTYFGUBWREPPF-QGZVFWFLSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 550.63, ALogP 3, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): CC(C(=O)Nc1ccc(-c2cccnc2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: YCYQOXIDYNPRHN-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.5, ALogP 3.18, HBA 6, HBD 2, PSA 113.94, QED 0.6
Compound (SMILES): CCCCNc1nc(N)nc2ccc(CCc3ccc(CN(C)C)cc3)nc12
InChIKey: WHXOPNPCIJPFRE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 378.52, ALogP 3.67, HBA 6, HBD 2, PSA 79.96, QED 0.55
Compound (SMILES): Nc1nc(NCCOc2ccc(C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PJNUGWFLZYJQDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 396.37, ALogP 0.97, HBA 11, HBD 4, PSA 165.72, QED 0.2
Compound (SMILES): Cn1cnnc1C[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)F
InChIKey: JCEPIGJYDKRAHN-OAHLLOKOSA-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 436.38, ALogP 4.59, HBA 4, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN1CCN(Cc2cc(Cl)c(OCc3cccc(-c4ccccc4)c3Br)cc2OCc2ccc3nonc3c2)CC1
InChIKey: WDEDBZHOECPORO-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 3592.5 nM (pChEMBL 5.449999809265137)
Descriptors: MW 633.97, ALogP 7.21, HBA 7, HBD 0, PSA 63.86, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(C(C)(C)O)C2)n1
InChIKey: LYJJTINHFCFSQC-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 558.71, ALogP 2.36, HBA 9, HBD 4, PSA 147.99, QED 0.36
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc(CC(C)C)o1
InChIKey: CAAKGPRIVJHBKP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 346.43, ALogP 5.15, HBA 4, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(ccc(F)c4C4CC4)C3=O)c2)COC1
InChIKey: NKCWAJXKWUAZCX-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 418.47, ALogP 3.5, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)CC2)c1
InChIKey: CKIMONAOGZQAFK-IZAXUBKRSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 2283 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.52, ALogP 4.45, HBA 7, HBD 2, PSA 107.95, QED 0.47
Compound (SMILES): COC(Cc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: LULBPJAXNBOIPF-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 416.4, ALogP 3.92, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): C[C@H](Cc1nocc1C(F)(F)F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: ZJGXBVRHQXZXEI-KDOFPFPSSA-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 567.49, ALogP 5.43, HBA 5, HBD 1, PSA 86.88, QED 0.42
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC(C(F)(F)F)CC2)c1
InChIKey: MYEYKZQICGFPCS-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 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 572.65, ALogP 3.77, HBA 8, HBD 4, PSA 136.55, QED 0.38
Compound (SMILES): CC(CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: JBNAVOLYFGPCIK-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.48, ALogP 3.63, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): O=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12
InChIKey: JKCVONQFTQGXCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 411.76, ALogP 1.85, HBA 8, HBD 2, PSA 135.5, QED 0.46
Compound (SMILES): N=S1(=O)CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1
InChIKey: MGPVWXNXGLVEMK-FIPACNHXSA-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 575.74, ALogP 4.13, HBA 7, HBD 2, PSA 119.59, QED 0.48
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1F
InChIKey: DHXWUWRWQSKDTK-SUYBVONHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 563.65, ALogP 3.95, HBA 6, HBD 2, PSA 90.7, QED 0.5
Compound (SMILES): Nc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: CJAXCRUVVOHXGU-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.51, ALogP 1.8, HBA 6, HBD 2, PSA 108.63, QED 0.71
Compound (SMILES): CN(CCO)C(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: OQIGGAOLXBWEBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 520.4, ALogP 3.8, HBA 6, HBD 3, PSA 128.28, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: UYBHFDOUDLDBFO-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 = 178.2 nM (pChEMBL 6.75)
Descriptors: MW 495.63, ALogP 2.83, HBA 9, HBD 3, PSA 115.74, QED 0.53
Compound (SMILES): COc1cnc(C#N)c(-c2cn(Cc3ccc4cc(CN5CCC(C)(C)CC5)[nH]c4c3)nn2)c1
InChIKey: FKEUMAQBZXEVEA-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.57, ALogP 4.37, HBA 7, HBD 1, PSA 95.65, QED 0.46
Compound (SMILES): CC(C)c1ccc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)C2)cc1
InChIKey: BKAUVVYBHJYFLY-BXCOXIEISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HeLa cells using [glycerol-1, 3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 356.47, ALogP 3.4, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N(CCO)C1CC1
InChIKey: IVVVNBNTEOYUJI-SHTZXODSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.6