lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1
InChIKey: CLYMONPGUOMIQL-PLQXJYEYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 587.77, ALogP 4.78, HBA 9, HBD 2, PSA 104.62, QED 0.41
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
InChIKey: VLJYQKOCIWRKQQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.84, ALogP 4.23, HBA 6, HBD 0, PSA 55.97, QED 0.41
Compound (SMILES): CN1CC[C@H]2CN(c3cccc4c3C[C@H](CN(C)[C@H]3CCCc5cccnc53)NC4)C[C@H]21
InChIKey: CEHFZBBVTDMZDR-MRGHISEYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 431.63, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1
InChIKey: KCKBCBJDYVVUFB-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 2.34, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)CCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIKey: MXDRPELFIWFPTI-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET wild type (unknown origin)
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.61, ALogP 3.86, HBA 9, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2nc3ccccc3[nH]2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: WRIRUWLIMMCKPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 572.63, ALogP 5.28, HBA 7, HBD 4, PSA 140.92, QED 0.21
Compound (SMILES): CCOc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: ALNJIEWMTLDWMO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.59, ALogP 5.1, HBA 5, HBD 0, PSA 48.38, QED 0.59
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(CCO)CC4)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: DEZZPDXXYVAZKH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Wee1 Binding Assay: Wee 1 kinase was determined by using Flurorescence Resonance Energy Transfer (FRET) assay. In 384-well plates, Wee1 kinase (2 nM final concentration) was mixed with AlexaFluor labeled tracer 178 (50 nM final concentration, Kd=24 nM), Eu-anti-GST antibody (2 nM final concentration) and then inhibitor (0.003 to 10 micromolar) in a final volume of 16 μl kinase buffer (50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA). The plate was shaken for 30 seconds, incubated for 60 min at RT, and recorded on fluorescence plate reader.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 501.59, ALogP 2.48, HBA 10, HBD 3, PSA 121.33, QED 0.32
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)c(O)cc2oc1=O
InChIKey: FEWKQLPIXYESHB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 282.25, ALogP 2.86, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CEAPZJWXJWNRMC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.56, ALogP 2.01, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): FC(F)(F)Oc1ccc(OCc2cccc(-c3nnn[nH]3)c2)c(Cl)c1
InChIKey: GGORBYYFHYZOSS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 370.72, ALogP 4, HBA 5, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccn(C)n1
InChIKey: LZIBTCAHLYITNZ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.33, ALogP 0.4, HBA 7, HBD 1, PSA 94.7, QED 0.75
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)C)cc1
InChIKey: MGJXSCGMFHZBCZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.51, ALogP 5.22, HBA 6, HBD 1, PSA 64.59, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FAGJOGGAOOMVGD-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1677.98
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: LMFGGWNSPGSHKJ-NDEPHWFRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 701.15, ALogP 6.57, HBA 7, HBD 6, PSA 178.44, QED 0.09
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)NCCCC(=O)NO)[C@@H]3C
InChIKey: PHHZWODLWXOTTF-SPMBCSCNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 710.83, ALogP 6.56, HBA 9, HBD 5, PSA 188.39, QED 0.06
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)cc1
InChIKey: IRIXVEQKEMQDQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 532.71, ALogP 5.59, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc3nc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: MVHLSMVDLNDGHO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3sc-2cc13
InChIKey: LCKGJTIWDFROIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 529.6, ALogP 4.47, HBA 8, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3nccc(Nc4ccnc(-c5cc(F)ccc5F)c4)c3c2)cc1
InChIKey: FSJSMAYJGSFDSF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 18.48 nM (pChEMBL 7.730000019073486)
Descriptors: MW 487.53, ALogP 6.39, HBA 5, HBD 1, PSA 71.95, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cn1
InChIKey: YTXYIJYKTPPNAA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.84, ALogP 5.43, HBA 7, HBD 2, PSA 80.55, QED 0.43
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@H](Oc3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: XGSRFZQGPZIOOI-SGAACESYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.93, ALogP 5.64, HBA 3, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccnn3)cc2)c(C(N)=O)n1N
InChIKey: ZFBORKHXFAYCEX-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 2283 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.51, ALogP 1.48, HBA 8, HBD 3, PSA 162.12, QED 0.37
Compound (SMILES): COc1cccc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: RQMAXOHFSLDEFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): Cn1ncc2c(-c3cccc4c3CCN4C(=O)c3ncc(CNCCO)s3)cccc21
InChIKey: HAPRKXZLUPIOCR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 433.54, ALogP 2.98, HBA 7, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(C#N)cn2)c2cc3c(cc2O)OCO3)C1
InChIKey: XRWCEHVUOVABGY-RBFZIWAESA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.48, ALogP 3.08, HBA 8, HBD 2, PSA 116.94, QED 0.75
Compound (SMILES): O=C(Nc1ccncc1)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: XEHKNQGIZCTGNU-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.92, ALogP 5.81, HBA 4, HBD 1, PSA 58.12, QED 0.41
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3cc4ccccc4s3)c2C1=O
InChIKey: BWNLYBCHNRHZHQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 608.68, ALogP 4.17, HBA 7, HBD 2, PSA 128.88, QED 0.33
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(-c3ncn[nH]3)cc(OCCCN3CCOCC3)c21
InChIKey: DZHRNULWEZQXNB-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 873.98, ALogP 3.03, HBA 15, HBD 4, PSA 251.53, QED 0.08
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3ccncc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: UYALXHDMGGCLAX-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 478.55, ALogP 3.32, HBA 8, HBD 1, PSA 106.78, QED 0.53
Compound (SMILES): COc1cncc2c1[C@]1(O)[C@@H](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIKey: KDWZKFZPGWZUHU-UPIYQZMDSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A (unknown origin) assessed as inhibition of translation of RNA featuring highly structured 5'-UTR of c-Myc
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.39, ALogP 3.31, HBA 6, HBD 3, PSA 97.83, QED 0.5
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c(C)c2O1)CCC=C(CO)CO
InChIKey: NWRJREOSACOJLO-RKGWFCTASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 652.96, ALogP 5.42, HBA 8, HBD 3, PSA 82.88, QED 0.22
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: UMEMOEKJTJMMJN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK (unknown origin) using TK as substrate incubated for 1 hr in presence of ATP by HTRF analysis
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 711.78, ALogP 3.63, HBA 9, HBD 3, PSA 175.78, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: XGSCHEMXODNKMU-ATCLXGPCSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1202.34
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(=O)OCC)n1N
InChIKey: UROOBKLEBIHDNY-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 5157 nM (pChEMBL 5.289999961853027)
Descriptors: MW 556.55, ALogP 4.35, HBA 8, HBD 2, PSA 132.44, QED 0.25
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1
InChIKey: QTRMFHOXIWUONT-QMRFKDRMSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.49, ALogP 1.76, HBA 7, HBD 2, PSA 100.99, QED 0.74
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCN3CCC(O)CC3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: RSPWRJMOAGFJRS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 722.33, ALogP 6.39, HBA 8, HBD 3, PSA 110.09, QED 0.12
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(NC34CC(C3)C4)n2)CC1
InChIKey: QLEMSCWVMMVCEM-PHFHNXQFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.42, ALogP 1.91, HBA 6, HBD 3, PSA 102.16, QED 0.74
Compound (SMILES): CNCc1ccc2c(c1)[C@@H](CCCO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VXNIRVHKPRUJQO-NHSWWBFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.99, ALogP 1.96, HBA 5, HBD 7, PSA 152.36, QED 0.16
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3ccco3)c2C1=O
InChIKey: LLOJEEJKHZKUMN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 209.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 542.55, ALogP 2.55, HBA 7, HBD 2, PSA 142.02, QED 0.47
Compound (SMILES): Cc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cncc3Cl)c-2n1
InChIKey: UVQGPPRBCFJWSO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.26, ALogP 4.09, HBA 6, HBD 1, PSA 82.51, QED 0.57
Compound (SMILES): CN(C)c1ccc(C2OB(O)c3ccc(F)cc32)cc1
InChIKey: VQFQQGRNDCWXHH-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 271.1
Compound (SMILES): COc1cc(N2CCN(CCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
InChIKey: POIMPOREAXYADR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 8114 nM (pChEMBL 5.090000152587891)
Descriptors: MW 866.02, ALogP 3.78, HBA 15, HBD 5, PSA 232.01, QED 0.07
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nccc(Br)c3c1)=C/CC[C@@]1(C)O[C@@H]21
InChIKey: QKHXGJCZOWEZAO-CVLHGANWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated 30 mins by fluorescence microplate reader analysis
Measurement: AC50 = 86.29 nM (pChEMBL 7.059999942779541)
Descriptors: MW 498.37, ALogP 4.91, HBA 6, HBD 0, PSA 78.02, QED 0.26
Compound (SMILES): Cc1c(Cn2cnc(C(=O)N[C@@H]3CCc4c3ncn4C)c2)ccc(N2CC3CC3C2)c1C#N
InChIKey: GIEYEOLNHMBEJX-AFMYVXGZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-AMC as fluorogenic substrate measured every 2 mins for 12 mins by microplate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.54, ALogP 2.72, HBA 7, HBD 1, PSA 91.77, QED 0.66
Compound (SMILES): O=C1C=C2CC[C@@H](NC(=O)OCc3ccccc3)CC2C(=O)C1
InChIKey: CFPKISJQNIGQQB-IURRXHLWSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) by sandwich ELISA method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 313.35, ALogP 2.55, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1
InChIKey: DFGGDGDTSVXBMC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.45, ALogP 3.37, HBA 7, HBD 0, PSA 65.6, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: XMRMMRMMIBPWNE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 327.34, ALogP 1.98, HBA 4, HBD 2, PSA 93.89, QED 0.9
Compound (SMILES): Cc1ccc(OCC2CN(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)C2)cc1
InChIKey: DTXLNMXLIRBMBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.44, ALogP 2.96, HBA 4, HBD 1, PSA 63.57, QED 0.71
Compound (SMILES): O=C(NCC(O)c1ccccn1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: NQBSHYXKUZYRLZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 504.51, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.36
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIKey: NKMQRLZTWIHHCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 467.45, ALogP 6.44, HBA 5, HBD 3, PSA 88.17, QED 0.31
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2c(F)cccc2F)CC1
InChIKey: FMFPUNREURIEIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.44, ALogP 5.03, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CN3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: YTXPYXBASKYQMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 661.67, ALogP 2.91, HBA 11, HBD 1, PSA 140.89, QED 0.3
Compound (SMILES): O=C(c1ccc(Sc2cccc(OC(F)(F)F)c2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: NUQPJCCNYOZZLR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 501.53, ALogP 6.18, HBA 5, HBD 1, PSA 66.84, QED 0.41
Compound (SMILES): CC(=O)N(Cc1ncc(Cl)n1C)c1ccc2sncc2c1
InChIKey: XWFSGNBBXQZLJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 320.81, ALogP 3.24, HBA 5, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)ccc1F
InChIKey: ZTFJRDNQDIZMAV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccco3)[C@@H]1CO2
InChIKey: BVAQJIHTMVINPX-YLJYHZDGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.45, ALogP 2.63, HBA 6, HBD 1, PSA 73.17, QED 0.74
Compound (SMILES): Cl.NC1(C(=O)N[C@H](C(=O)NO)c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IYIIYVCQNRFCBG-RSAXXLAASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.45, ALogP 0.62, HBA 7, HBD 5, PSA 149.26, QED 0.31
Compound (SMILES): Cl.Cl.NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: UCINOBZMLCREGM-KPOIMINKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged human recombinant LSD1 (158 to end residues) expressed in Escherichia coli using H3K4me2 peptide substrate preincubated for 15 mins followed by substrate and measured after 30 mins by amplex red dye based HRP-coupled assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): O=C(O)C1CC(CCB(O)O)CN1
InChIKey: HKQIZEYTMQTGJX-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 8733 nM (pChEMBL 5.059999942779541)
Descriptors: MW 187
Compound (SMILES): C[C@@H]1CCCN1C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3ccnc23)C1
InChIKey: PTASFCFUSDLTGY-WKULXVSPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.52, ALogP 1.21, HBA 6, HBD 1, PSA 86.08, QED 0.8
Compound (SMILES): O=C1CCc2cccc(c2)OCC/C=C/CCCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: KUHJEZRZGYYVKD-HNQUOIGGSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.66, ALogP 4.91, HBA 8, HBD 2, PSA 118.99, QED 0.4
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3ccccc3Cl)c2C1
InChIKey: JKEHALIZOPCDAV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.43, ALogP 7.09, HBA 5, HBD 0, PSA 51.96, QED 0.3
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCN(C)C2)c1O
InChIKey: RHFVSZFUSRSUBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.82, ALogP 2.3, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccc(F)cc4)CC3)c(O)cc(O)c12
InChIKey: YNPSZYHSMIFIMD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.5, ALogP 4.03, HBA 7, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): O=C(O)c1cc(F)cc(COc2ccc(OC(F)(F)F)cc2Cl)c1
InChIKey: GQIPPSPHKRUGFH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.68, ALogP 4.65, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3cc(C)on3)C3CCOCC3)c2c1
InChIKey: UUPBDBBRDHXXDR-SVJJMHFFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.59, ALogP 4.97, HBA 9, HBD 1, PSA 104.02, QED 0.35
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1CSCC2
InChIKey: UVUBHPXHMAYHMD-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 assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 528.68, ALogP 4.72, HBA 8, HBD 2, PSA 117.16, QED 0.45
Compound (SMILES): O=c1cc(Nc2cc[nH]n2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: KQJFTUHJFJEMTE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.4, ALogP 3.82, HBA 5, HBD 3, PSA 90.87, QED 0.45
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)N(C)Cc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KDFKZRGTUNHEET-NHGIEHMISA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1014.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCOCCN1CCN(c3ccc4nnc(Cl)n4n3)CC1)C(=O)N2C
InChIKey: CFWOMXNUZLHZFJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 642.16, ALogP 4.85, HBA 10, HBD 0, PSA 108.37, QED 0.21
Compound (SMILES): CNC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIKey: NFCCKNANGDHAMV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 2.33, HBA 6, HBD 2, PSA 85.37, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)C2COc3ccccc3C2)cc1C
InChIKey: BIMIVUHBXFETCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 281.36, ALogP 3.49, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCN(C)CC1
InChIKey: HMSYSGKNOIHRNA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 488.4, ALogP 1.82, HBA 7, HBD 1, PSA 104.61, QED 0.69
Compound (SMILES): O=C(O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncn2)c1
InChIKey: GCTNXTNPSNLYBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.47, ALogP 6.3, HBA 6, HBD 4, PSA 125.47, QED 0.21
Compound (SMILES): CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1
InChIKey: URVGICCCRMJDNU-XMHGGMMESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.51, ALogP 4.99, HBA 5, HBD 3, PSA 113.54, QED 0.3
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Nc2ncnc3ccsc23)cc1
InChIKey: HTWLCTCOVPBWNA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 420.54, ALogP 4.65, HBA 7, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C(=O)N4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XSNZSZIQGILMBB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 643.69, ALogP 3.64, HBA 9, HBD 2, PSA 157.71, QED 0.28
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(C)CC2)n1
InChIKey: DFZKXFCZKLBBRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.02, ALogP 4.01, HBA 9, HBD 2, PSA 86.28, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(-c2n[nH]c3cc(F)ccc23)cc1)c1cccnc1
InChIKey: XZBWBKIKGZOWIA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnn3ccc-2nc13
InChIKey: FWPPYFMXRQXAML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 516.54, ALogP 2.21, HBA 10, HBD 2, PSA 145.4, QED 0.34
Compound (SMILES): CCOC(=O)C1=Cc2cc(I)ccc2OC1C(F)(F)F
InChIKey: KIADFFIAQBSTBM-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.12, ALogP 3.56, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccncc3)cc2-c2cccs2)cc1
InChIKey: IDLILWOCMNGGJM-QRVIBDJDSA-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 = 9650.2 nM (pChEMBL 5.010000228881836)
Descriptors: MW 452.52, ALogP 2.41, HBA 8, HBD 2, PSA 132.33, QED 0.34
Compound (SMILES): COc1c(C)cc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cc1C
InChIKey: TVULOZPIZRTGFX-YIXHJXPBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 418.47, ALogP 5.99, HBA 3, HBD 2, PSA 67.43, QED 0.38
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC[C@H]1CC[C@@H](O)CC1
InChIKey: XOIXULDEDZVLBV-AKAXFMLLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.42, ALogP 3.94, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): CCc1c(S(=O)(=O)c2ccc(C)cc2)c(C)c(C(=O)O)n1CCCOc1cc(C)c(Cl)c(C)c1
InChIKey: MGODOIMZRLPSFK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.05, ALogP 5.94, HBA 5, HBD 1, PSA 85.6, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1)c1ccccc1Nc1ccc(F)cc1
InChIKey: LHPXVPNSCNZQCS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.66, ALogP 6.98, HBA 8, HBD 3, PSA 100.64, QED 0.16
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccsc4)[C@@]2(C)C3)cc1
InChIKey: NJDWQWKXBYRXJF-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.55, ALogP 5.72, HBA 4, HBD 1, PSA 38.05, QED 0.62
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MCPADUVGRBRSEA-DPGNPUJRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 916.14, ALogP 0.56, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)N(C)CCc3cccnc3)c(=O)oc2c1
InChIKey: SQBSZZLZAGFGNN-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.54, ALogP 4.2, HBA 6, HBD 0, PSA 75.88, QED 0.47
Compound (SMILES): C[C@](O)(Cn1ccnc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: BBWRLVHACPDSNA-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.74, ALogP 1.8, HBA 5, HBD 2, PSA 90.94, QED 0.9
Compound (SMILES): Cc1n[nH]c2ncc(-c3cncc(N[C@@H](CO)c4ccccc4)n3)cc12
InChIKey: JJEJUQGQRITNHI-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 3, PSA 99.61, QED 0.51
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(=O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: RIHRSNBCXGVWEB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 601.17, ALogP 6.4, HBA 6, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): CC#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: RIKLROXKTGNTRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.36, ALogP 4.56, HBA 6, HBD 1, PSA 69.16, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1cccc(F)c1
InChIKey: RZVWQTQPIIBUIS-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.27, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.66