lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(O[C@H]5C[C@H](Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
InChIKey: WGAKWHKXPCGTTM-UGYSMLSYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to his-tagged BRG1 bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1105.42
Compound (SMILES): N#Cc1ccc(Nc2ncncc2S(=O)(=O)CCCCS(=O)(=O)c2ccccc2)cc1
InChIKey: QLOZDWFEDUTTPS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.55, ALogP 3.12, HBA 8, HBD 1, PSA 129.88, QED 0.49
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: UAFDMWGGQQODTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 541.72, ALogP 3.63, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(N)=O)C(C)(C)C
InChIKey: SMQQOJDQJBWRCU-XYJFISCASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.61, ALogP 2.28, HBA 6, HBD 3, PSA 147.9, QED 0.39
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: VRDGZPOCAQZKMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 604.68, ALogP 7.76, HBA 8, HBD 2, PSA 98.5, QED 0.17
Compound (SMILES): O=C(NO)c1cccc(-n2cc(CSc3ccccc3)nn2)c1
InChIKey: OFSHXPSPXVRDMH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as release of fluorogenic AMC pre-incubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 2.68, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnc(C(F)(F)F)nc5)c4c3C2)C1
InChIKey: CZICVWQCMPSVCG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 499.32, ALogP 4.65, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): COc1ncc(C2=CCOCC2)c2sc(NC(=O)N3CC[C@@]4(CCCOC4)C3)nc12
InChIKey: CSSAKLQGJYJMNW-NRFANRHFSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine 2B receptor (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 430.53, ALogP 3.54, HBA 7, HBD 1, PSA 85.81, QED 0.8
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N4CC(OC5CC5)C4)c3)nc2c1
InChIKey: ZMUAOPWCVOTHGF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 491.31
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)cnc32)cs1
InChIKey: RXDOUBRAWQLAGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ATF2 as substrate in presence of ATP by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 443.89, ALogP 4.15, HBA 7, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1OC
InChIKey: UAQVLUUSXPLBBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 868.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 501.55, ALogP 2.12, HBA 10, HBD 3, PSA 177.52, QED 0.31
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccc(C)o1)NC(=O)C2=C(C)C
InChIKey: VHRBIOHLKNDTNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.51, ALogP 4.81, HBA 5, HBD 2, PSA 97.64, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)CC1
InChIKey: ZJFBRVTUAWNZFO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.54, ALogP 4.87, HBA 6, HBD 2, PSA 72.97, QED 0.37
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3-c3nc(-c4ccccc4)no3)cc2)no1
InChIKey: XJAGXVKDODROGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 531.55, ALogP 4.52, HBA 9, HBD 2, PSA 149.45, QED 0.28
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: VSFPWOYQHAARGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1cccc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)c1
InChIKey: KZEZHWVXTWHGQC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.76, ALogP 3.06, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: JSOWVJVQPVTFJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 414.51, ALogP 2.83, HBA 6, HBD 2, PSA 115.04, QED 0.6
Compound (SMILES): CN(CCc1ccsc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: LTYPAYZWLRWYFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.55, ALogP 4.6, HBA 6, HBD 1, PSA 62.91, QED 0.39
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2cc(O)ccc21
InChIKey: BLLOEQVZSCQEOQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
Measurement: IC50 = 183.04 nM (pChEMBL 6.739999771118164)
Descriptors: MW 453.93, ALogP 3.98, HBA 5, HBD 2, PSA 85.87, QED 0.57
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCNC2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: QYXCDWUFTWOXCV-LLVKDONJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.93, ALogP 2.36, HBA 7, HBD 2, PSA 80.43, QED 0.7
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2cnn(C3CCNCC3)c2)n1
InChIKey: VUQUBDXLGAPBGS-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.54, ALogP 3.55, HBA 9, HBD 2, PSA 96.68, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4C(=O)N[C@@]3(C)CC[C@H]21
InChIKey: GMZSFMNVRDBWHF-MUYHPRKDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 422.61, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2cccc(Br)c2)CCCCC1
InChIKey: HTTAPSBMEHUJTJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 483.41, ALogP 5.11, HBA 2, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c(-c2ccc(F)cc2)s1
InChIKey: NEABXMFDQNNMBX-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.54, ALogP 4.69, HBA 6, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): COc1ncc(-c2cc(OCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: QXSPAIMRIBLJSS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.57, ALogP 5.6, HBA 7, HBD 2, PSA 112.25, QED 0.25
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: ZQXFCEKSCRRQHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 454.59, ALogP 5.62, HBA 4, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)cc1
InChIKey: HGLUYHIGDAHROE-FQEVSTJZSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): CC(O)CN1CCCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LWLOYFHSIMGTBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 420.57, ALogP 4.18, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): Cc1cccc2c1CCCN2c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: MKMAKSJLDQLGSM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.8, ALogP 3.38, HBA 5, HBD 1, PSA 75.55, QED 0.84
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1-c1ccccc1
InChIKey: MPDCIBAUKILEGO-XCAQINLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 11.15 nM (pChEMBL 7.949999809265137)
Descriptors: MW 608.12, ALogP 8, HBA 6, HBD 2, PSA 79.38, QED 0.17
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cc(C4CC4)c[nH]c3=O)c2)C[C@H](C)C1
InChIKey: LBLVEBWFNYNDAG-XLOAEROZSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 360.46, ALogP 3.76, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): Cc1ccccc1-c1nc(CN(C)C(=O)Nc2cccc(C)c2C)c(C)o1
InChIKey: KDJTTYCRYYTJFZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Mixed type of inhibition at human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.46, ALogP 5.24, HBA 3, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)cc1
InChIKey: YAEXTEAXBLYPCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.53, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3ccn(C(C)(c4ccccn4)c4ccccn4)c3n2)cc(NC2CCNCC2)c1=O
InChIKey: IBBQJSPOHOGYHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 492.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 505.63, ALogP 4.17, HBA 8, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): NC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: FUOVVZLDHAYRJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.41, ALogP 0.58, HBA 4, HBD 4, PSA 144.38, QED 0.62
Compound (SMILES): CC1(C)O[C@@H](CF)[C@H](COc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)O1
InChIKey: BUKUOCFLJLBSSP-GKCIPKSASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.48, ALogP 2.59, HBA 7, HBD 1, PSA 113.78, QED 0.61
Compound (SMILES): O=C(/C=C/CNC1CC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: WVPWMTUOJRIZIV-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 527.03, ALogP 5.2, HBA 7, HBD 2, PSA 92.27, QED 0.29
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: ZBSUQUPPOOUDBF-CYBMUJFWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.39, ALogP 3.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): COC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: HZMAXULPLTZVSA-FCHUYYIVSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.97, ALogP 3.66, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): CCOc1ccc(-c2noc(C)c2-c2ccc(OCC)cc2)cc1
InChIKey: BCOIWKZLSWINMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.39, ALogP 5.11, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2cscn2)cc1.Cl.Cl
InChIKey: RTULIRPIIPSWAH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 367.52, ALogP 4.04, HBA 5, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: NDYHPRAFGLGJSO-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.49, ALogP 3.75, HBA 7, HBD 0, PSA 71.29, QED 0.62
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: ICWDAESAANBIGG-LJAQVGFWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 872.93, ALogP -0.89, HBA 14, HBD 4, PSA 243.73, QED 0.15
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C4(O)COC4)cc3)cc12
InChIKey: ZJXJSOGCVGLQMO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.48, ALogP 2.71, HBA 6, HBD 2, PSA 83.5, QED 0.69
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCCC2
InChIKey: AZUCOTYFIXDMQL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.81, ALogP 5.14, HBA 3, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): CN(c1cccc(C(F)(F)F)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: KQALOQGVFFIDNZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.73, ALogP 3.77, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): O=C(O)c1nc2ccc(Br)cc2nc1Nc1cccc(O)c1
InChIKey: ULWOXNCGPLEIMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by ADP-Glo luminescent assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 360.17, ALogP 3.54, HBA 5, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): COc1ncc(-c2cc(OCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XNINFUMIQUWFMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 3557 nM (pChEMBL 5.449999809265137)
Descriptors: MW 648.69, ALogP 5.86, HBA 9, HBD 3, PSA 158.42, QED 0.11
Compound (SMILES): O=C(CCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: YFOWZENKXADIAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.67, ALogP 5.81, HBA 7, HBD 3, PSA 99.1, QED 0.13
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: PRLIVMHPUVNUDJ-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.51, ALogP 3.81, HBA 5, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CC2)s1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: ATUNTUQAKSOBRZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.6, ALogP 4.03, HBA 5, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: XQGSBOFYHAGDTA-DTXPUJKBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 730.96, ALogP 4.5, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(O)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: ZNEMVAIJPJJSGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.03, ALogP 5.67, HBA 8, HBD 3, PSA 118.95, QED 0.18
Compound (SMILES): COc1ccccc1Nc1nc(-c2cnc3ccccn23)cs1
InChIKey: XRKBXMDFJSWCQP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Binding affinity to human PKM2 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.915 nM (pChEMBL 9.039999961853027)
Descriptors: MW 322.39, ALogP 4.21, HBA 6, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: IYRNXBUJKWSULK-DUXKGJEZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 494.04, ALogP 5.05, HBA 6, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2ncc(C(F)(F)F)nc21
InChIKey: BTBRBTRLCBPEQY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.44, ALogP 3.2, HBA 8, HBD 2, PSA 115.09, QED 0.46
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)N(C)c3cc(B(O)O)cc(C(=O)NC(C)C)c3)nc2c1
InChIKey: MFTIDNSGWLRNKY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.29
Compound (SMILES): CCOC(C)n1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2OC)C(=C(C)C)C(=O)N3)cn1
InChIKey: FHYHSPWSEMRJCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 496.59, ALogP 4.66, HBA 7, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccc(Cl)cc3)O5)cc(C)cc2n1
InChIKey: BRJOKVVMZXHTHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 583.45, ALogP 6.92, HBA 9, HBD 1, PSA 104.69, QED 0.24
Compound (SMILES): O[C@H](CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: WGNHFGLWDANFBX-OAQYLSRUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): O=C(NC1(C(=O)Nc2cccc(C(F)(F)F)c2)CCCCC1)Oc1ccccc1
InChIKey: KCLZDQUZSFVDGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.4, ALogP 5.14, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): COC(=O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)c(F)c2)C1
InChIKey: QDHKOTXQLUGMQY-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 608.54, ALogP 3.59, HBA 7, HBD 3, PSA 143.14, QED 0.29
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LWAOKJXRYBDGOH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 542.67, ALogP 4.41, HBA 8, HBD 2, PSA 110.91, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: WUTHTKJKPXKNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 401.44, ALogP 1.66, HBA 5, HBD 3, PSA 127.59, QED 0.66
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1SCC(=O)NC1CC1
InChIKey: FJKMXPJYJSQYJB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated 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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.64, ALogP 5.06, HBA 6, HBD 2, PSA 80.56, QED 0.43
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1/C=N/N=C1\NC(=O)C(CC(=O)O)S1
InChIKey: REDHNRDNFAPMGP-REZTVBANSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1
Measurement: IC50 = 2962 nM (pChEMBL 5.53000020980835)
Descriptors: MW 349.41, ALogP 2.22, HBA 6, HBD 3, PSA 111.35, QED 0.56
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3cncc3C2)c2nc(C)c(C)nc21
InChIKey: MFCFWFLWKHYDTB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(CCc2sc(N)nc2C(=O)O)cc1
InChIKey: KIFLSFIPGOMVMO-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 29820 nM (pChEMBL 4.53000020980835)
Descriptors: MW 304.42, ALogP 3.51, HBA 4, HBD 2, PSA 76.21, QED 0.91
Compound (SMILES): O=C(N[C@@H](CC1CCCC1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: ZPZAOIHZBIBSDD-HNNXBMFYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 334.23
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OC[C@@H]5CCN(C)C5)nc4)cc3c21
InChIKey: GZEPANJSYMYNBM-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 431.54, ALogP 3.86, HBA 7, HBD 0, PSA 65.18, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: RSJQBGXCBNKOOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 48520 nM (pChEMBL 4.309999942779541)
Descriptors: MW 398.44, ALogP 1.26, HBA 6, HBD 2, PSA 110.16, QED 0.67
Compound (SMILES): CC(C)N/N=C/c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cn1
InChIKey: IMLWIYKFAONNAW-HGFPGGDJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfap-henazolum as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.4, ALogP 2.54, HBA 6, HBD 2, PSA 87.05, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)c1ccccc1
InChIKey: AZFKMGUQAXSNPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 605.76, ALogP 5.41, HBA 8, HBD 2, PSA 114.67, QED 0.28
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(N5CC(N(C)C)C5)nc4)cc3c21
InChIKey: MITWADMRHLMYPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.28, HBA 7, HBD 0, PSA 59.19, QED 0.51
Compound (SMILES): O=C(COc1ccc2c(c1)OC1(CCN(Cc3cc(F)cc(F)c3)CC1)CC2=O)NO
InChIKey: JXOIHARTZVCSDE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.42, ALogP 2.85, HBA 6, HBD 2, PSA 88.1, QED 0.56
Compound (SMILES): CN(Cc1ccncc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: FDGRCZWNUUYVET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 3.89, HBA 6, HBD 1, PSA 75.8, QED 0.44
Compound (SMILES): CN(C)C(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIKey: RWFYRJMWERRVLB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: G402-Based Assay : G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 μg/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 3082 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.38, ALogP 4.8, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1
InChIKey: WYAODYBTCNOEPW-FQEVSTJZSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)ccc12
InChIKey: DKYWWOQISXGQEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 457.29, ALogP 3.07, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): COc1ncc(-c2cc(OCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MPDZOYAKHGBJDW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 662.72, ALogP 6.25, HBA 9, HBD 3, PSA 158.42, QED 0.1
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3ccccc3)c1)NC(=O)C2=C(C)C
InChIKey: IVFKKTSNGUMJAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 434.52, ALogP 4.91, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)ccn1
InChIKey: KBUPKUMWWPCFGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: LEIOJTYVBRZCNZ-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 5725 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.55, ALogP 6.18, HBA 6, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): COc1ccc2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIKey: XKVSYUCSCDKUMK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.38, ALogP 4.82, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(NC[C@H](O)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: JGPBLWPUPCMPDV-QFIPXVFZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1ccc(-c2noc(-c3c(-c4c(Cl)cccc4Cl)noc3C)n2)cn1
InChIKey: HTAVRAQSXWUUDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.23, ALogP 5.38, HBA 6, HBD 0, PSA 77.84, QED 0.47
Compound (SMILES): O=C(Nn1cnc2c(F)cc(F)cc21)C1COc2cc(Cl)c(Cl)cc21
InChIKey: CCXRYRUAUVPQMH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal His6-tagged recombinant SARS-CoV-2 MPro C145A mutant transfected in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 384.17, ALogP 3.87, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): CCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: ZVDVVBQKFXBYJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 350.46, ALogP 1.45, HBA 5, HBD 2, PSA 85.77, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: PRXNRACMZDLLAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 342.35, ALogP 4.09, HBA 4, HBD 1, PSA 72.19, QED 0.61
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIKey: KIGXQRBUVDDSPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 5 mins in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): C/C(=N\O)c1ccc(NC(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: MMVHSHRJRCXWFX-LQKURTRISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.53, ALogP 4.76, HBA 6, HBD 2, PSA 108.72, QED 0.25
Compound (SMILES): Cl.O=C(CCc1ccoc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BWSMYZAYKUBSGS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.54, ALogP 4.95, HBA 3, HBD 0, PSA 36.69, QED 0.53
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@H]2c2ccccc2)c1
InChIKey: SWHLSQNPRQPXHV-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 323.4, ALogP 3.08, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2)CC1
InChIKey: FQSQAWIKJDXQAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in T-REx-293 cells incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.47, ALogP 2.34, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): CC(C)(O)c1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sccc3n12
InChIKey: LNDIBPCBGLKWJZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 383.43, ALogP 1.97, HBA 8, HBD 2, PSA 101.52, QED 0.56
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: KBRVIVSDRMRBCO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.55, ALogP 3.32, HBA 6, HBD 1, PSA 66.51, QED 0.66
Compound (SMILES): O=S(=O)(c1cncnc1Nc1ccc(F)cc1)C1CCNCC1
InChIKey: ZZLSCDBHGGZPTI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.39, ALogP 1.89, HBA 6, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: PEOIILLHWKEGJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.57, ALogP 5.89, HBA 7, HBD 2, PSA 111.67, QED 0.25