lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2cccc(CCN(CCc3ccccc3)CC3CCC3)c2o1
InChIKey: MNXHBWGZDVYRCU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 49.24, QED 0.67
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(-c4noc(=O)[nH]4)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: UFZJSKJVPHYLKP-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.46, ALogP 2.09, HBA 10, HBD 1, PSA 129.82, QED 0.37
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5ccccc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: GIHNRYLGGBCXHL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 222.25 nM (pChEMBL 6.650000095367432)
Descriptors: MW 533.65, ALogP 6.86, HBA 4, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccc(Cl)cc3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: MQDLEDMBMXGBRZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)n2)cc1/C=C/c1cccc(Br)c1
InChIKey: PFDUQGRALMAVDD-CMDGGOBGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 616.56, ALogP 6.05, HBA 9, HBD 1, PSA 88.41, QED 0.23
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccc(Br)o3)c(-c3ccc(Br)o3)nc2c1)N1CCCCCC1
InChIKey: IUOKJNWSSQVSHE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 576.31, ALogP 7.25, HBA 5, HBD 1, PSA 67.33, QED 0.26
Compound (SMILES): Fc1cnc2[nH]cc(Nc3nc4cc(C5CCCC5)ccc4[nH]3)c2c1
InChIKey: UCNDZPOAGYCFSR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.39, ALogP 4.98, HBA 3, HBD 3, PSA 69.39, QED 0.49
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: BXDZVRHDOTZERS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.35, ALogP 5.44, HBA 4, HBD 1, PSA 48.71, QED 0.69
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCNCCOCCOCCNC(=O)N[C@H]3CCCC[C@@H]3NC(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: DIDZHBLVTLZXJF-CXNSMIOJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1134.22
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccccc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: BXVMWJYDRXEEFS-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 585.63, ALogP 4.8, HBA 6, HBD 3, PSA 102.9, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccccc3Cl)n2)cc1
InChIKey: YYMLWWXKJTZYCX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 245.53 nM (pChEMBL 6.610000133514404)
Descriptors: MW 422.79, ALogP 5.04, HBA 5, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c2)s1
InChIKey: VKSSMAXPIUDWFF-IBGZPJMESA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 566.75, ALogP 4.93, HBA 8, HBD 2, PSA 126.93, QED 0.39
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(=O)O)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: YBNSITRFSZIALI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 469.5, ALogP 4.04, HBA 7, HBD 2, PSA 111.15, QED 0.39
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c(-c3cccc(OC(F)(F)F)c3)ccc3c2CCC3)c1
InChIKey: VJFRWQBQGYOKPI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 524.52, ALogP 5.07, HBA 6, HBD 3, PSA 117.87, QED 0.41
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cncc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: GCHYFBUDGFETBL-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 689.7, ALogP 4.06, HBA 10, HBD 2, PSA 142.75, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc3c(NCCNc4ccccc4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: UORGOTUGAXCYPU-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 418.54, ALogP 6.73, HBA 3, HBD 3, PSA 52.74, QED 0.26
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: LXJXNIGBPQQFEM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 309.3, ALogP 2.5, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): CC(C)CCn1cc(-c2cccnc2-c2ccc(CN)cc2)cn1
InChIKey: IDWIBZZWPBQMSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 320.44, ALogP 4.12, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: LOXOXOOUJDCOJP-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.55, ALogP 4.42, HBA 3, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1NCCc1ccncc1
InChIKey: AGHJYOWCONJMJZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.81, ALogP 3.52, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): COc1cncc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: DVFXOEHQMBKVMQ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.51, ALogP 2.81, HBA 8, HBD 4, PSA 104.22, QED 0.59
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIKey: AUEXQNOBLPVPHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 471.54, ALogP 4.79, HBA 4, HBD 2, PSA 95.58, QED 0.41
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCCc2ccc(F)c(F)c2)cn1
InChIKey: MAYANWMRWIKWNP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 368.39, ALogP 3.26, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC5(CC4)OCCO5)c3n2)cc1OC
InChIKey: WZECWMKAXCCXTL-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.46, ALogP 3.33, HBA 8, HBD 0, PSA 87.42, QED 0.56
Compound (SMILES): CC(=O)NCCN1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N1C
InChIKey: PSFLKQKPVRQADB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.41, ALogP 0.16, HBA 7, HBD 3, PSA 123.98, QED 0.58
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccncc2F)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: FUTIIZXUOUTWPZ-UONOGXRCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.93, ALogP 4.25, HBA 6, HBD 3, PSA 97.5, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NNC(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XIRPRIIMUGKGHD-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.88, ALogP 4.1, HBA 3, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: IQHUVHJUVBKUIT-ZETCQYMHSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 215.23, ALogP 0.1, HBA 3, HBD 2, PSA 97.46, QED 0.7
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)c2ccccc2)n1
InChIKey: CAWNPHNPLIIGTM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccnn3C)cc(-c3nncs3)c12
InChIKey: PEORRAZTORWRRT-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.44, ALogP 3.79, HBA 8, HBD 0, PSA 74.31, QED 0.47
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)NC1CCOCCC1(F)F
InChIKey: HXOFQMCIAWXDFB-AMGKYWFPSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 313.35, ALogP 2.6, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc(C)s2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIKey: OCWQFNADNSNYHL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 419.49, ALogP 4.58, HBA 8, HBD 0, PSA 74.31, QED 0.43
Compound (SMILES): COC(=O)c1sc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C)nc1C
InChIKey: QSCXDRFEQOCBGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.5, ALogP 2.47, HBA 10, HBD 3, PSA 149.19, QED 0.5
Compound (SMILES): Cc1cccc2cc(C3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIKey: KPOWSINUMDIHQN-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.88, ALogP 4.74, HBA 4, HBD 1, PSA 82.86, QED 0.6
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CC(O)CO)CC5)cc4)cc3)c2)cn1
InChIKey: VTCVQDXYKBBWOZ-MMNUTDDKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 667.86, ALogP 3.8, HBA 10, HBD 4, PSA 142, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)CC1CCCCC1
InChIKey: VYMNRZPQVUAFSG-WQICJITCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 3.88, HBA 3, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2Cl)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: TWODVPVYQJSNBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.9, ALogP 4.86, HBA 7, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): Cc1nn(C(C)C)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: IKBWGZIXJNFHTG-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 433.56, ALogP 4.55, HBA 7, HBD 1, PSA 79.18, QED 0.64
Compound (SMILES): COc1cccc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: DIZAWEIHUPXLKX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): CNc1ncc2c(/C=C/C(=O)N3CCC(OC)CC3)nn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: VZDXHUOBNNQFMX-VOTSOKGWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AuroraA (unknown origin)
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 474.49, ALogP 3.59, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): COc1ccc(NC(=S)NCCc2ccccc2)cc1
InChIKey: JGVXGLDJTMUNBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.4, ALogP 3.22, HBA 2, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc3ccccc23)n1
InChIKey: LISHUCFSQSSNOG-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.43, ALogP 3.59, HBA 5, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): COc1ccc(C(F)(F)F)cc1OCc1nccc(OC2CCN(Cc3nc4sc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: IKCNJCIEFLKPNX-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 19.37 nM (pChEMBL 7.710000038146973)
Descriptors: MW 633.65, ALogP 5.02, HBA 11, HBD 1, PSA 121.06, QED 0.24
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)Cc4cccc(F)c4)nc3)n2)cn1
InChIKey: PTILHKRNSUZRKU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.58, ALogP 4.26, HBA 7, HBD 0, PSA 80.04, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: QPERNSYLRSDPEY-OMFGOHCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1210.3
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1cccc(Br)c1
InChIKey: SVOCSYGYRRBJRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 282.1, ALogP 1.14, HBA 4, HBD 2, PSA 83.56, QED 0.88
Compound (SMILES): CC1=C(CC(=O)Oc2ccc(N(C)N=O)cc2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: XKNJICGNIZUDNQ-OYKKKHCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 15690 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.56, ALogP 6, HBA 5, HBD 0, PSA 82.03, QED 0.13
Compound (SMILES): Nc1nc2ncc(C(=O)N3CCOCC3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: VPPHWRIJAAIFBJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCCC3)cc2)ncc1Cl
InChIKey: CYYIGGLMAAOJFR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.95, ALogP 4.6, HBA 6, HBD 4, PSA 111.28, QED 0.42
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc5c(c4)OCCO5)c3)cc12
InChIKey: IPLMALSYPOTBPK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.43, ALogP 4.81, HBA 5, HBD 3, PSA 99.17, QED 0.45
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCOCc6ccccn6)CC5)C4)ccc23)c1
InChIKey: MQGQDEGWPSOMGJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 686.32, ALogP 6.67, HBA 7, HBD 2, PSA 94.64, QED 0.13
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC(F)(F)CC3)n(C)nc2c1=O
InChIKey: UQKVCCVGSPDRMQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.41, ALogP 2.86, HBA 5, HBD 0, PSA 43.06, QED 0.85
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)cnc2nc1N
InChIKey: ZBECLOIHHUMJIU-CQSZACIVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.46, ALogP 4.13, HBA 7, HBD 1, PSA 110.78, QED 0.47
Compound (SMILES): CO[C@@H]1C[C@H](c2ccnc(N3CC[C@@H](F)C3)n2)CN(C(=O)c2c[nH]c(C#N)c2)C1
InChIKey: OVZHFGJRKASRRF-ZMSDIMECSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK8 (1 to 403 residues)/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 398.44, ALogP 1.87, HBA 6, HBD 1, PSA 98.14, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C3CC3)c(F)cc21
InChIKey: VCURLUITQLUKKB-ZNCSYKOHSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.38, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C1Cc2cc(-c3ncnc4[nH]ccc34)ccc2CCN1c1ccccc1
InChIKey: XZRZQSPUBNBWLY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at >>Km concentration
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.41, ALogP 3.76, HBA 3, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.Cn1c(=O)n(C)c2cc(-n3cc(N)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: ODQZBCCSFJHFAX-UNTBIKODSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.44, ALogP 2.33, HBA 8, HBD 1, PSA 96.95, QED 0.49
Compound (SMILES): c1ccc(CCN(CCc2ccc3cn[nH]c3c2)CC2CCC2)cc1
InChIKey: WPBAYMXAMSGSSO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): COCCNc1nnc2c3ccc(-c4c(C)noc4C)cc3n(Cc3ccccc3)c2n1
InChIKey: SAMLLZGLJPZYNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 428.5, ALogP 4.36, HBA 8, HBD 1, PSA 90.89, QED 0.39
Compound (SMILES): O=C(NC(CCc1ccccc1)C(=O)O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: HARUKQLYEHYKCD-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 436.46, ALogP 2.36, HBA 6, HBD 3, PSA 117.86, QED 0.47
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCCC1C#N
InChIKey: FMHUCJOXXYLXLV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 403.39, ALogP 1.51, HBA 6, HBD 2, PSA 123.02, QED 0.79
Compound (SMILES): CCCCCCCCCc1cc(OCC2CCCCO2)cc(=O)[nH]1
InChIKey: HEWGIAJWCAKRGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.49, ALogP 4.62, HBA 3, HBD 1, PSA 51.32, QED 0.6
Compound (SMILES): COc1cccnc1/C=C/S(=N)(=O)c1ncccc1F
InChIKey: FBKYJYWXMIAGGY-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 293.32, ALogP 2.7, HBA 5, HBD 1, PSA 75.93, QED 0.94
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCC3(CCN(C)C3)C2)c(Cl)c1Cl
InChIKey: ALEHVHFDNQESCR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 450.37, ALogP 3.51, HBA 4, HBD 3, PSA 94.46, QED 0.66
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cnn1CCCl
InChIKey: DZWBNNGACDJOLQ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Inhibition of full length GPR17 (unknown origin) stably expressed in human 1321N1 cells incubated for 15 mins by cAMP based HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 384.25, ALogP 2.93, HBA 5, HBD 2, PSA 103.57, QED 0.66
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: SHTJDFSJXHTSQU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.45, ALogP 4.64, HBA 4, HBD 1, PSA 59.54, QED 0.49
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2F)s1)C(=O)O
InChIKey: HMOZKMQLAHKYPR-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2CCOCC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: ODXLKJLCFFSCGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.48, ALogP 4.34, HBA 6, HBD 1, PSA 77.85, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: KQSZEIUAFDIEMS-FMMOKUFVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 10% FBS by luciferase based assay
Measurement: EC50 = 0.0189 nM (pChEMBL 10.720000267028809)
Descriptors: MW 3368.72
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JLUNUFZSRUMDAU-XJVXHTCLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.09, ALogP 6.55, HBA 4, HBD 1, PSA 87.03, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnc(CC(=O)NCCOCCOCCOc3cc4c5c(cccc5c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)C2CCCCC2)C(C)(C)C)C[C@]2(C)CCC[C@]12C)C(=O)C(=O)NC1CC1
InChIKey: JQSKCYNYZXYBFR-NVWSMODGSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus NS3 protease
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1203.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@@](C)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@H]1CC[C@H](O)CC1
InChIKey: NIXOASRPVOFPHW-DGLNWLDMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 609.7, ALogP 4.68, HBA 11, HBD 2, PSA 146.02, QED 0.28
Compound (SMILES): NC(=O)c1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: DHABPVDAOCKQCG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 343.75, ALogP 3.17, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: URDCDYRXTAOERG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 3041 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.45, ALogP 3.99, HBA 6, HBD 2, PSA 119.97, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(-c2cc3c(cc2Cl)NC(=S)C3)c(C(F)(F)F)c1
InChIKey: YRYLKOYVUVQNCQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.75, ALogP 6.34, HBA 1, HBD 1, PSA 12.03, QED 0.45
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1C(c1ccc(F)cc1F)C(C#N)=C(N)O2
InChIKey: IEOGNMACQQACBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity human CA IX assessed as inhibition constant
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.44, ALogP 2.32, HBA 7, HBD 2, PSA 137.02, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6ccc(C(F)(F)F)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: MSXZLGXPYUMUQE-UQGUBLCDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 676.81, ALogP 7.03, HBA 6, HBD 4, PSA 124.29, QED 0.2
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=S)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: QGDPDCRKNPZQHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 603.75, ALogP 2.41, HBA 10, HBD 2, PSA 111.22, QED 0.4
Compound (SMILES): Cc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)cc2c1
InChIKey: YBRJNLACZKIOET-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.85, ALogP 4.33, HBA 5, HBD 1, PSA 96, QED 0.63
Compound (SMILES): CCN(CCCCCn1c(C)cc(=O)n(CCCCCN(CC)Cc2cccc(C(=O)OC)c2)c1=O)Cc1cccc(C(=O)OC)c1
InChIKey: ICWVHRHWKAJGOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 648.85, ALogP 5.28, HBA 10, HBD 0, PSA 103.08, QED 0.12
Compound (SMILES): COc1cc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc(OC)c1OC
InChIKey: QPTPYIONUCBQKO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 extracted from human A549 nucleus incubated for 1 hr by fluorometric assay
Measurement: IC50 = 44.15 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.5, ALogP 4.37, HBA 7, HBD 2, PSA 99.14, QED 0.26
Compound (SMILES): c1ccc(-c2cc(NCCCN3CCOCC3)n3ncc(-c4ccccc4)c3n2)cc1
InChIKey: PAGZFKWFHWYXJV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.53, ALogP 4.2, HBA 6, HBD 1, PSA 54.69, QED 0.46
Compound (SMILES): O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3O)C4=O)cc2C(=O)N1c1ccccc1O
InChIKey: SZORRHGDLFDXQY-UHFFFAOYSA-N
Target: Glutaryl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q92947
Assay: Binding affinity to recombinant wildtype human GCDH extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492.44, ALogP 4.49, HBA 7, HBD 2, PSA 124.45, QED 0.4
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCCN(C)C
InChIKey: TZOFLBSNBHYZJM-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 554.82, ALogP 5.83, HBA 8, HBD 0, PSA 57.2, QED 0.32
Compound (SMILES): COc1cc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc(OC)c1
InChIKey: SLCDLMJVIZRQIU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 414.46, ALogP 4.1, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCC3CCOCC3)CC2)cc(OC)c1
InChIKey: DYNZPMLDMDHEDT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 18.48 nM (pChEMBL 7.730000019073486)
Descriptors: MW 419.52, ALogP 1.96, HBA 5, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIKey: LOWVNEOJBYWSNR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 451.55, ALogP 5.18, HBA 6, HBD 1, PSA 63.99, QED 0.24
Compound (SMILES): Cc1ccc2sc(NC(=O)CCN3CCCC3)nc2c1
InChIKey: FFONJVBODWJTPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.4, ALogP 3.03, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)NC2CCCc3ccccc32)c1
InChIKey: HESSWWMFNDJOOG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.45, ALogP 2.57, HBA 5, HBD 3, PSA 108.64, QED 0.76
Compound (SMILES): Cc1ccc2c(NC(=O)N3CCc4[nH]c5c(Cl)c(Cl)ccc5c4C3)c[nH]c2c1
InChIKey: LSNJDZGTMBXJTB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.31, ALogP 5.85, HBA 1, HBD 3, PSA 63.92, QED 0.36
Compound (SMILES): CC1=CC(=O)[C@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2cccc(F)c2)cc1
InChIKey: QBZOAKYEAJNPFG-CNEDASOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP 3.76, HBA 5, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): Cc1ccc(Oc2ccc(O)c(O)c2)c(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: OKHKGDIISYQKAH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal MCL-1 (unknown origin) using 5-FAM peptide as substrate by fluorescence polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 675.63, ALogP 7.06, HBA 7, HBD 5, PSA 136.99, QED 0.07
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C3CC3)c2)n1
InChIKey: GWFNSAUFLGZGJU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.44, ALogP 3.32, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): COc1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: PECOFTRYKFNRPW-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.4, ALogP 2.38, HBA 5, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): COC(=O)CCCOc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: SMOAZRGICUVYIK-KJJVFCDQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.69, ALogP 5.76, HBA 5, HBD 2, PSA 85.89, QED 0.32
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c(Cl)c1
InChIKey: XASQLFJCEICRAL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 550.96, ALogP 6.76, HBA 6, HBD 1, PSA 85.03, QED 0.31
Compound (SMILES): CCC(C)Oc1nc(Sc2ccccc2)nc(N)c1C
InChIKey: WRTIUTONDNLDLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity incubated for 30 mins by liquid scintillation method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.4, ALogP 3.7, HBA 5, HBD 1, PSA 61.03, QED 0.85
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cccc(-c4ccc5[nH]ncc5c4)c3s2)c1
InChIKey: CMGBXUPRMUJOEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.5, ALogP 5.38, HBA 4, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): CN1CCN(c2nc(Nc3ccc4nc[nH]c4c3)nc3ccccc23)CC1
InChIKey: ORZHPURNKJTVGK-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 359.44, ALogP 3, HBA 6, HBD 2, PSA 72.97, QED 0.59