lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCc2cn(CCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)nn2)C(C)(C)C)cc1
InChIKey: LOOHDOVPOBVYKS-PZBUJYQLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1014.1
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nccs3)n2)cc1
InChIKey: PGFVOENQRBXDDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.41, ALogP 2.07, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: RIEMJHUMDAMHIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 690.8, ALogP 6.37, HBA 10, HBD 2, PSA 145.4, QED 0.1
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: MCMZWQYCKXIRPA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.66, ALogP 5.57, HBA 7, HBD 2, PSA 111.03, QED 0.24
Compound (SMILES): Cc1nc(Cc2cnc(-c3ccc(C(C)(C)C)cc3)nc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: WSFDMGRCGSNPGK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.48, ALogP 2.65, HBA 7, HBD 3, PSA 138.19, QED 0.54
Compound (SMILES): c1ccc(-c2cc(N3CCCCC3)n3ncc(-c4ccccc4)c3n2)cc1
InChIKey: CRAYHCYIHXPSKH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.46, ALogP 5.05, HBA 4, HBD 0, PSA 33.43, QED 0.52
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C34CC(F)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: NKTDOCXHRNHOEN-VHSYZXMLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 487.44, ALogP 3.69, HBA 8, HBD 2, PSA 123.92, QED 0.51
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cccnc2[N+](=O)[O-])N=C(c2ccccc2)c2ccccc21
InChIKey: GDOYTBMKILFHRG-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 563.62, ALogP 3.09, HBA 9, HBD 3, PSA 158.93, QED 0.23
Compound (SMILES): CCCc1nc(C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: VLLXBCRQPDGAPA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3421 nM (pChEMBL 5.46999979019165)
Descriptors: MW 543.64, ALogP 7.23, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): CC(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: ZJRFUFMTWGNAKC-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.34, ALogP 0.75, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)n2ccnc12
InChIKey: SNXXHOZUTSZROS-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 374.44, ALogP 4.48, HBA 5, HBD 1, PSA 65.44, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3cc(OC)c(OC)c(OC)c3)cc1)CC2
InChIKey: BCPHREVTVYGOTQ-HEFFKOSUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 610.71, ALogP 7, HBA 9, HBD 1, PSA 103.21, QED 0.17
Compound (SMILES): CN(C)c1ccc2cc(/C=C/c3ccc4ccccc4[n+]3C)c(=O)oc2c1.[I-]
InChIKey: DYPGCTDHGPSAIS-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 357.43, ALogP 4.01, HBA 3, HBD 0, PSA 37.33, QED 0.41
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(F)(F)CCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: LVZBCSPOVUROEC-UXHICEINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 650.68, ALogP 5.82, HBA 8, HBD 0, PSA 93.45, QED 0.2
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3ccnn3C)cc(C)n2)n1
InChIKey: IVUYZTRDRSPUJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 323.36, ALogP 2.87, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: BEJLQVFGXHJRIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 349.19, ALogP 3.19, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): COc1cc(COc2nc(N)nc3[nH]cnc23)cc(OC)c1OC
InChIKey: YFMIGISSABAWFN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 7853.3 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.33, ALogP 1.54, HBA 8, HBD 2, PSA 117.4, QED 0.7
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QHMMZOKWGDLZLQ-DSITVLBTSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 467.59, ALogP 4.5, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(OCC(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: VJZZBXFOHONRMD-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.46, ALogP 2.21, HBA 9, HBD 1, PSA 117.46, QED 0.42
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: CQLNWFGEYFWOJC-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.35, ALogP 5.33, HBA 3, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)cc1
InChIKey: KNHYJSUCDYRLFX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 104.69 nM (pChEMBL 6.980000019073486)
Descriptors: MW 471.4, ALogP 2.87, HBA 7, HBD 5, PSA 144.66, QED 0.3
Compound (SMILES): CCOC(=O)n1cc(-c2cccc(C(C)(C)NC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2)cn1
InChIKey: BJVUUNIWVJVYJF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.9, ALogP 5.17, HBA 7, HBD 2, PSA 128.39, QED 0.38
Compound (SMILES): CCOC(=O)C(c1ccccc1)N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: TXGHDQIWFKTGFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-PTZ from S1R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 366.51, ALogP 3.89, HBA 4, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C[C@H]4C[C@@H]3CO4)nc2OC(C)C)c1
InChIKey: YTRRVMRWZXCNKY-IEBWSBKVSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 411.5, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.75
Compound (SMILES): CC(C)c1cccc(S(=O)(=O)Nc2ccc(CC(=O)NCc3ccc(-c4c[nH]c(N)n4)cc3)cn2)c1
InChIKey: OYEZXABAOMFTOX-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 504.62, ALogP 3.84, HBA 6, HBD 4, PSA 142.86, QED 0.27
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: AMSPNBBUBOCORA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 511.97, ALogP 3.85, HBA 8, HBD 4, PSA 129.74, QED 0.38
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C3CCCCC3)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: NRJZXDPBBCYCST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 552.72, ALogP 4.45, HBA 8, HBD 3, PSA 135.72, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCn2nncc2COCCCC(C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: QQGGUYXIKHJJQD-DIUIAGMWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 647.78, ALogP -0.88, HBA 10, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): CCn1ccc(-c2cc(-c3ccn(CC(F)F)n3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: ZWZGLTAYGRSTEM-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 550.65, ALogP 5.44, HBA 7, HBD 1, PSA 77.21, QED 0.25
Compound (SMILES): CCCC[C@@H](NC(CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O
InChIKey: FIVYSHCBJLFDMF-QFMSAKRMSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to ACE2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.54, ALogP 2.74, HBA 5, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): CCCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: BDNKENNQGMHXCE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.43, ALogP 3.28, HBA 5, HBD 1, PSA 89.21, QED 0.78
Compound (SMILES): Nc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: OJEOWGOXGKWASB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.33, ALogP 2.35, HBA 6, HBD 2, PSA 107.32, QED 0.65
Compound (SMILES): Cc1cc(N2CCOC(C(F)(F)F)C2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: SIZXPDIZBRPMHU-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 495.4, ALogP 4.17, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): COc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: RRRSIUBFHBEUGG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 114.6 nM (pChEMBL 6.940000057220459)
Descriptors: MW 301.39, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1cc(-c2cc(-c3cnc(C)s3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CXNVJLYPMMWIOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 0.234 nM (pChEMBL 9.630000114440918)
Descriptors: MW 448.47, ALogP 4.33, HBA 6, HBD 1, PSA 81.34, QED 0.64
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIKey: GJDNVQWUKHBXOB-XTGFQOFXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 723.78, ALogP 6.63, HBA 5, HBD 3, PSA 127.25, QED 0.18
Compound (SMILES): COc1cncc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)n1
InChIKey: JEMOXTLDWYKAJH-WHCXFUJUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.57, ALogP 2.33, HBA 10, HBD 1, PSA 102.99, QED 0.54
Compound (SMILES): COC(=O)COc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12
InChIKey: QNQDFPRGNRRAPR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.39, ALogP 4.75, HBA 7, HBD 1, PSA 87.36, QED 0.49
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)c(Cl)c3)s2)ccc1OCC(=O)O
InChIKey: GXZLFBSTDWMIRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 424.91, ALogP 5.06, HBA 6, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c1
InChIKey: JFAZRIANZNRMMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 673.72, ALogP 5.96, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): Cn1c(Cc2ccc(NC(=O)c3ccccc3Cl)cc2)nc2cc(C(F)(F)F)ccc21
InChIKey: SBCPSCNEZRRTAT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.86, ALogP 6.09, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): [N-]=[N+]=NCCC[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N21
InChIKey: JEFJDQXONGAAEJ-FCHUYYIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 545.57, ALogP 4.55, HBA 4, HBD 1, PSA 121.72, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)cc1
InChIKey: MQRKHGLNOPITSQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.64, ALogP 7.51, HBA 8, HBD 2, PSA 105.83, QED 0.17
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccc(F)cn2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZYXGXARMAABKSS-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 536.61, ALogP 3.32, HBA 7, HBD 3, PSA 115.79, QED 0.43
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: AIIRDPJXPNEODR-MRXNPFEDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.42, ALogP 2.45, HBA 8, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): CC(C)C#Cc1ccc2c(c1)N(C)C(=O)C(C(=O)Nc1cn(Cc3ccccc3)cn1)CC2
InChIKey: HXLLXAMOPWBFQD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.55, ALogP 4.1, HBA 4, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)n1
InChIKey: XSGWEIRLPQMMRA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 2361 nM (pChEMBL 5.630000114440918)
Descriptors: MW 577.71, ALogP 6.59, HBA 9, HBD 4, PSA 143.29, QED 0.08
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2ccnc(NS(C)(=O)=O)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JKMSBESQQZLEJI-QFIPXVFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 613.06, ALogP 5.34, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): Cc1nc(CC2CCN(c3ccccc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: QZXXOMHHCVJKAO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.44, ALogP 1.76, HBA 6, HBD 3, PSA 115.65, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3c(N[C@H]4CC[C@@H](N)CC4)cc[nH]c3=O)nc2c1
InChIKey: FPYOUOTVAPCQLF-OKILXGFUSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.46, ALogP 2.78, HBA 6, HBD 4, PSA 125.89, QED 0.49
Compound (SMILES): O=C(N/N=C1\CCc2c(O)ccc(O)c21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MWSZGVXOVZOFAJ-LTGZKZEYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 431.47, ALogP 1.2, HBA 7, HBD 3, PSA 128.53, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: AFPWZBXPRMZBPU-VQHVLOKHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC1 (unknown origin)
Measurement: IC50 = 14142 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.47, ALogP 5, HBA 7, HBD 2, PSA 97.62, QED 0.4
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4c(F)cc(Br)cc43)ccc12)C(=O)O
InChIKey: ORHUPOWROVHMJL-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 578.35, ALogP 4.06, HBA 7, HBD 3, PSA 143.22, QED 0.19
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RTCLKJXXVVYWKW-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.35, ALogP 2.24, HBA 7, HBD 1, PSA 115.61, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IGDQSKQNQBOIBJ-XMMPIXPASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 573.02, ALogP 6.1, HBA 4, HBD 3, PSA 100.19, QED 0.32
Compound (SMILES): C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(C(C)(F)F)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: UKRHYWIDXLANSD-SMDDNHRTSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 incubated for 48 hrs by LANCE Ultra sandwich assay
Measurement: EC50 = 0.667 nM (pChEMBL 9.180000305175781)
Descriptors: MW 589.44, ALogP 5.15, HBA 7, HBD 1, PSA 102.76, QED 0.29
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(=O)oc2cc(O)ccc23)cc1
InChIKey: ROAGWVXRAKAWKU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.36, ALogP 4.54, HBA 4, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): CC1=CC(=O)[C@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2ccc(C)cc2)cc1
InChIKey: VHLWVQFOBACWEY-QUYTYNJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 3.93, HBA 5, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: ZPXQRKURXLSOCR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 929.04, ALogP 4.53, HBA 17, HBD 2, PSA 210.01, QED 0.05
Compound (SMILES): CC(F)(F)CN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BATMJJVCKOVERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 467.45, ALogP 2.93, HBA 6, HBD 0, PSA 117.9, QED 0.32
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: OLGQYGXWUOZQOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 573.64, ALogP 7.76, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): COc1ccc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OCC(F)F)cc3)c2=O)cc1
InChIKey: BYNHQMSROZWCMX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.42, ALogP 4.47, HBA 8, HBD 1, PSA 91.16, QED 0.35
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QDPOOUABAGUDJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 844.9, ALogP 9.25, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): CC[C@@](N)(c1ccc(C(F)(F)F)c(Cl)c1)c1c2cnn(C3CC3)c(=O)c2nn1C
InChIKey: JFRTZMKLAOIHIY-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.84, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.69
Compound (SMILES): CCOc1ccccc1N1CCN(c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIKey: DYOZGQJRGCKVGC-OOAXWGSJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.64, ALogP 5.65, HBA 6, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4c[nH]nc4C4CCCC4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: HODZLNYJMMXDHS-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.57, ALogP 4.85, HBA 6, HBD 2, PSA 90.04, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: BAPQYZCAGDIOMT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 138.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.83, ALogP 4.48, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Cc2ccccc2)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JVNOBNISQRXGTL-WNMGUVTHSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.65, ALogP 3.39, HBA 5, HBD 4, PSA 141.67, QED 0.25
Compound (SMILES): COc1ccc2c(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)ncnc2c1
InChIKey: GLCCKEYXLMDTHH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.49, ALogP 6.34, HBA 6, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(OCc3ccc(B(O)O)cc3)c2)[C@H]1NC(C)=O
InChIKey: YGQPMTBSUAVUDD-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 524.42
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc1nnn(C)n1
InChIKey: XZVYLVMMMLFOGJ-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.63, ALogP 2.59, HBA 8, HBD 2, PSA 122.27, QED 0.36
Compound (SMILES): CC[C@@H](N(C)c1nc2c(c(N[C@@H](CN3CCCCCC3)c3cnn(C)c3)n1)C[C@H](c1cccc(F)c1)CC2)C12CC(C(=O)O)(C1)C2
InChIKey: HZNCLRSPHNEMRM-TXCHFRMBSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Activation of human NPR1 expressed in CHO-K1 cells assessed as increase in cGMP production measured after 30 mins by HTRF assay
Measurement: AC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 629.83, ALogP 6.12, HBA 8, HBD 2, PSA 99.41, QED 0.26
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(C3CC3)c(C)cc21
InChIKey: HMVHMNXJAWUUIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.42, ALogP 2.44, HBA 6, HBD 3, PSA 116.27, QED 0.66
Compound (SMILES): O=c1[nH]ncc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@@H](F)C4)n3)c12
InChIKey: OKMLADOGWNBXBU-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 557.61, ALogP 4.95, HBA 8, HBD 2, PSA 100.44, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(C5CCNCC5)ccc43)cc2)on1
InChIKey: BEOLKQFOIDOFSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 457.58, ALogP 4.96, HBA 6, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)ncc1-c1ccc(N)nc1
InChIKey: ULWHFUYRCSCMRC-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 614.71, ALogP 5.03, HBA 10, HBD 2, PSA 150.36, QED 0.26
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cccc(Cl)c1Cl)CCc1ccccc1-2
InChIKey: IKEJBQYESLIMAC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.22, ALogP 5.45, HBA 1, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(S(C)(=O)=O)c3)o2)c(C(=O)O)c1
InChIKey: IBGUFRMSRUESGD-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 491.52, ALogP 4.98, HBA 6, HBD 2, PSA 122.91, QED 0.37
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)NC1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-FTNKSUMCSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3[C@@H]2C)nc1
InChIKey: DTAGNWNORKLJGK-VIFPVBQESA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.26, ALogP 4.03, HBA 4, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): CCN(C)C(=O)Oc1cc(OC)ccc1C(C)=O
InChIKey: PTGMYLZYNYGMQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 251.28, ALogP 2.35, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc(Sc2ncc(N3CCC(C)(N)CC3)nc2N)c1Cl
InChIKey: ZJMHPBODNPFKIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 498.06, ALogP 5.13, HBA 7, HBD 4, PSA 122.19, QED 0.38
Compound (SMILES): COC[C@H]1C/C=C/CCNc2cncc(c2)C(=O)N2CC3(CC3)C[C@@H]2CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N1
InChIKey: KJMGYPHPPVHAMZ-IIHKLAMMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 580.13, ALogP 3.74, HBA 6, HBD 3, PSA 112.66, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O)C(=O)O)C(=O)O
InChIKey: MCXPQLXVNXKKLO-ROOPBIJCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 4358.15
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1ccc(Cl)cc1
InChIKey: NJKXKAJUHGUSFW-ZZXKWVIFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 2149 nM (pChEMBL 5.670000076293945)
Descriptors: MW 432.5, ALogP 5.17, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): CCOc1cc(F)ccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: PWBCQBRAMCJFMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 705.74, ALogP 6.49, HBA 8, HBD 2, PSA 116.34, QED 0.17
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C(F)F)c2)c1
InChIKey: RPSOBHALDUJHHY-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.6, ALogP 5.09, HBA 7, HBD 1, PSA 77.21, QED 0.31
Compound (SMILES): Cc1cnc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1Nc1nccs1
InChIKey: PONORFHPBSAAPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.56, ALogP 3.9, HBA 8, HBD 2, PSA 100.11, QED 0.61
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1ccc(C(F)(F)F)c(C#N)c1)C(F)(F)F
InChIKey: JSTLGDWYUWXVKM-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.33, ALogP 3.15, HBA 7, HBD 1, PSA 96.73, QED 0.61
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)c2nc(C(F)F)cn12
InChIKey: GNUNNEBPCOOAEW-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 424.44, ALogP 5.41, HBA 5, HBD 1, PSA 65.44, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: BFXLAXBXCXOWNH-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.75, ALogP 5.61, HBA 5, HBD 2, PSA 118.41, QED 0.34
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: VDFIGZBIMWNZFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.74, ALogP 4.16, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc(F)c(N)c1I
InChIKey: AEQDSXWHQNGPGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 233.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 502.41, ALogP 5.28, HBA 4, HBD 1, PSA 55.56, QED 0.31
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(F)cc1F
InChIKey: MTCSTJNBQGLWRA-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 589.6, ALogP 4.64, HBA 9, HBD 1, PSA 115.77, QED 0.24
Compound (SMILES): Cl.O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1
InChIKey: UHAPPCMLEOFVDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 7409 nM (pChEMBL 5.130000114440918)
Descriptors: MW 538.53, ALogP 4.91, HBA 7, HBD 4, PSA 117.9, QED 0.28
Compound (SMILES): CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KTKHYIGPRVWPJO-IGXIVTTQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 542.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 759.04, ALogP 4.88, HBA 9, HBD 6, PSA 166.81, QED 0.2