lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCCC(Nc3ccc(C(F)(F)F)cc3)C2)c1
InChIKey: JSPCNTAEWBTJFE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 408.49, ALogP 4.99, HBA 3, HBD 2, PSA 40.19, QED 0.7
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1ccc3ccccc3n1)C2
InChIKey: GGTNHIBLTPBVML-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 305.34, ALogP 2.87, HBA 4, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): Cc1ccc(/C=C(\S)C(=O)O)cc1
InChIKey: HHJHEOPZAVVWPK-TWGQIWQCSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 194.25, ALogP 2.35, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CCCC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: CVEGCVNNECJUTJ-HXUWFJFHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 495.63, ALogP 4.4, HBA 5, HBD 0, PSA 70.8, QED 0.53
Compound (SMILES): O=C([C@@H]1CCCO1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIKey: MEWTUBNSHKJRBP-CLOONOSVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.57, ALogP 4.25, HBA 5, HBD 0, PSA 75.35, QED 0.54
Compound (SMILES): COc1cccc(CC(=O)N2N=C(c3cccc(C)c3)CC2(O)C(F)(F)F)c1
InChIKey: RVWGHAPLEVCPNS-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 392.38, ALogP 3.43, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): CCn1ncc2c1C(C)CC(Nc1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3n1)C2
InChIKey: TVOYUVMENVQSAF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.47, ALogP 4.87, HBA 6, HBD 1, PSA 60.04, QED 0.46
Compound (SMILES): NC(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: FYLOZOBGQQWQEU-VQHVLOKHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.43, ALogP 4.18, HBA 5, HBD 2, PSA 102.73, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(n2)CN(c2cnn(CC(F)F)c2)C3=O)cnc1OC
InChIKey: IZADTNARSVKLNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.37, ALogP 2.78, HBA 7, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): Cc1cn(-c2cc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc(C(F)(F)F)c2)cn1
InChIKey: UAKYCDDZFKRVOC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 463.89, ALogP 5.1, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): COc1ccc(-c2cn3cc(C(=O)NCCCN4CCOCC4)cc(N)c3n2)cc1OC.Cl.Cl
InChIKey: JGRFTXHRKGHJQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 2.05, HBA 8, HBD 2, PSA 103.35, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(N)=O)[C@H]2CCOC2)cc1
InChIKey: QIUXTCUPTFYSOH-MSLLRLGPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 590.74, ALogP 1.01, HBA 8, HBD 3, PSA 151.5, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3nccc(-c4ccnc(C(F)(F)F)c4)c3n2)c1
InChIKey: UNHBOZVTSNPRRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in HEK293 cells assessed as reduction in tail current at holding potential of -70 mV after 6 to 7 mins by IonWork patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.41, ALogP 4.03, HBA 5, HBD 1, PSA 98.83, QED 0.53
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc(C2=CCNCC2)c2ccc3cccnc3c21
InChIKey: UPGLZYFDTNFUOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.47, ALogP 3.94, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: YWHNTADQXDSEAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.39, ALogP 5.52, HBA 8, HBD 1, PSA 119.27, QED 0.35
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3o1)C2
InChIKey: JVABPVFFNCKZSM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.3, ALogP 2.47, HBA 5, HBD 2, PSA 78.6, QED 0.56
Compound (SMILES): Cc1cccc(C)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: LATYEDIJNWAZAC-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 501.64, ALogP 2.81, HBA 6, HBD 2, PSA 94.86, QED 0.49
Compound (SMILES): CC(=O)N(C)c1cc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)on1
InChIKey: PPRDMLRHQKIIPP-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 3.73, HBA 4, HBD 0, PSA 66.65, QED 0.82
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2)ncc1Cl
InChIKey: YCWXKQLWMVZSTB-XFKJAIHHSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) after 60 mins by biochemical assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 851.48, ALogP 4.76, HBA 13, HBD 6, PSA 183.34, QED 0.04
Compound (SMILES): CC(NC(=S)NCCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: AMHGZRZVDJRUCD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.55, ALogP 4.3, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]c(=O)[nH]c12
InChIKey: TYTGUNDPUMJHPW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/Cyclin A using ATP and Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.19, ALogP -0.53, HBA 6, HBD 5, PSA 162.41, QED 0.4
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(C45CC6CC(CC(C6)C4)C5)cc1)(C3)C2
InChIKey: SXRCGYONSSLLRA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 2479 nM (pChEMBL 5.610000133514404)
Descriptors: MW 448.72, ALogP 7.19, HBA 1, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2c(F)cccc2F)SC1=S
InChIKey: XTJYHUVTGMBJGK-WTKPLQERSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.32, ALogP 2.25, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(C)(C#Cc1ccc([C@@H]2Oc3c(N)ncnc3OC2(C)C)cc1)CC(=O)O
InChIKey: JIIIOFJAIFKMQQ-KRWDZBQOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 381.43, ALogP 3.2, HBA 6, HBD 2, PSA 107.56, QED 0.79
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1C(=O)CCN1CCN(CCC(=O)N2C(C(=O)OC)Cc3c([nH]c4ccccc34)C2c2ccccc2)CC1
InChIKey: MAZWHDKPBDXJEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 806.96, ALogP 5.78, HBA 8, HBD 2, PSA 131.28, QED 0.17
Compound (SMILES): C=CC(=O)N[C@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WEFQZVAPJGXAMW-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.7, ALogP 3.93, HBA 10, HBD 3, PSA 114.44, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XPMVBFIBOSIETN-XZOQPEGZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat vas deferens assessed as inhibition of noradrenaline-induced contraction preincubated for 30 mins followed by noradrenaline addition measured after 45 mins in presence of cocaine hydrochloride
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.67, ALogP 4.4, HBA 9, HBD 1, PSA 112.27, QED 0.44
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3C#N)CC2)ccc2c(C)cc(=O)oc12
InChIKey: IMCNAHRRERQKSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as inhibition of serotonin-induced calcium mobilization preincubated for 25 mins followed by serotonin induction measured for 30 secs by aequorin-derived luminescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 445.52, ALogP 3.77, HBA 7, HBD 0, PSA 86.78, QED 0.31
Compound (SMILES): CCn1nc(-c2nccs2)c2sccc2c1=O
InChIKey: KISDKGDLWNPSGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 263.35, ALogP 2.6, HBA 6, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): CO[C@@H]1Cc2c(-c3ccc(C#N)cc3C)cnn2C1
InChIKey: LFTOGGYWYLISEO-GFCCVEGCSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 253.3, ALogP 2.3, HBA 4, HBD 0, PSA 50.84, QED 0.82
Compound (SMILES): Cl.O=C1COc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc2N1
InChIKey: GUOQTVRWYLEULV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.53, ALogP 4.92, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cn1cc(C2c3ccc(Cl)cc3C=Cc3sc(NCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(C=C5)Cc5ccc(-c7cccs7)n5[B-]6(F)F)cc4)nc32)c(=S)[nH]c1=O
InChIKey: WWXDREVNHWGCPP-MDWZMJQESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1138.59
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: YGSYJXHGXAMSKA-IGMOWHQGSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 717.96, ALogP 6.25, HBA 5, HBD 5, PSA 142.42, QED 0.08
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(Br)c3)cc2c1
InChIKey: FWJYDYOSAGJKQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red reagent based assay
Measurement: IC50 = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 315.17, ALogP 4.53, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): CCCN(CCC)C(=S)SCC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: UNCYJKIPJDPNPJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 361.53, ALogP 4.52, HBA 4, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2oc(C3=Nc4ccccc4SC(c4cccc5ccccc45)C3)cc2c1
InChIKey: VINDCPAZBVLOEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 450.52, ALogP 7.85, HBA 5, HBD 0, PSA 68.64, QED 0.21
Compound (SMILES): CC#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: DJUTWTFKAJVJNM-UGKPPGOTSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.18, ALogP -1.13, HBA 11, HBD 6, PSA 244.14, QED 0.17
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccccc3Br)SC2=S)CC1
InChIKey: KGDOUMMYNARAFE-UVTDQMKNSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 455.4, ALogP 1.93, HBA 6, HBD 1, PSA 55.89, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: CGCVAYCQZFQAMB-QMMMHVTISA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 614.74, ALogP 3.81, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: FQTDHFWSCHRRTD-CQJMVLFOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 699.89, ALogP 2.23, HBA 8, HBD 7, PSA 221.67, QED 0.05
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(C(F)F)c1)C(F)(F)F
InChIKey: PNZKBKVBBDIHSC-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 569.62, ALogP 4.82, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1
InChIKey: HNXRNVIOVADQKE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.93, ALogP 3.06, HBA 6, HBD 3, PSA 113.08, QED 0.51
Compound (SMILES): COc1c(Cl)c(O)c2c(c1C(C)=O)OC(C)(C)C(OC)C2Cl
InChIKey: DYFJTHKGNCSRJG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 349.21, ALogP 3.72, HBA 5, HBD 1, PSA 64.99, QED 0.67
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)nc(N2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: WMGBZDOVIRZHFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 286.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.92, ALogP 4.72, HBA 5, HBD 2, PSA 70.15, QED 0.6
Compound (SMILES): CC1=C(SC(=S)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: BJGGTFCCEICKQF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 331.46, ALogP 3.84, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): c1ccc2cc(OCCCCCN3CCCCCC3)ccc2c1
InChIKey: ABOKXOUWIZXILE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.47, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O
InChIKey: KDBAXXWFLXVKDN-QJCCIUNLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 4548.23
Compound (SMILES): Fc1ccc2c(CC3CCOCC3)c[nH]c2c1
InChIKey: MHVCWTVIFZYECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 233.29, ALogP 3.28, HBA 1, HBD 1, PSA 25.02, QED 0.85
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(OC(F)(F)F)cc4)c3c2)n1
InChIKey: YRFCIKZEDHJVDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 441.46, ALogP 5.16, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2ccc3c(c2)CCCC3)CC1(O)C(F)(F)F
InChIKey: AZPVYMSQSKQMQK-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.42, ALogP 4, HBA 3, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: HAIGETJJRNZPQY-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.52, ALogP 3.75, HBA 6, HBD 0, PSA 45.89, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ncco4)cc3)C2C2CCCCC2)cc1
InChIKey: NHQWHJDXOGMFOF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.51, ALogP 5.34, HBA 6, HBD 1, PSA 92.87, QED 0.5
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)CCc1ccccc1
InChIKey: GRDKCUFKNVURRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by amplex red reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.67, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): Cc1cc(C)nc(NC(=S)N(C)CCN(C)Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: STVMDZPQQZEBCP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.51, ALogP 4.48, HBA 3, HBD 1, PSA 31.4, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: SFFKUECRLQXXTN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.39, ALogP 4, HBA 3, HBD 2, PSA 81, QED 0.59
Compound (SMILES): O=C(CCN1CCN(C(=O)OCC2CCCC2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: RPGPBMZTLZSANH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.46, ALogP 2.64, HBA 6, HBD 1, PSA 95.85, QED 0.75
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2)cc1
InChIKey: ZADHSJIAOKUORX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): Nc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1
InChIKey: ICGDBUKQVVGOGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 254.22, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.86
Compound (SMILES): C[C@@H](N[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: LRVRNQDPVOZKKM-XMHBETNISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 400.44, ALogP 5.67, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): Cc1ccn(-c2ccc(CN3CC(C(=O)N[C@H]4CCCC[C@@H]4O)Oc4ccccc43)cn2)n1
InChIKey: BVUZWBIRVRRTAC-XTIMDYPVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.54, ALogP 2.76, HBA 7, HBD 2, PSA 92.51, QED 0.62
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(CCC(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: QRULDXBXPXGMQS-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant AKT1 expressed in insect cells incubated for 60 mins measured at apparent ATP Km level by kinase ADP-FP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.59, ALogP 4.09, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from recombinant human muscarinic M2 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CNC(=O)c1ncn(-c2ccc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc2Cl)n1
InChIKey: YZTBZAJIUDLISB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.35, ALogP 3.18, HBA 7, HBD 2, PSA 105.04, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: FRQNTCLJTDRKHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 570.65, ALogP 2.89, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): COc1ccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1OC
InChIKey: ZUNSHYMNWKHUDO-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.47, ALogP 1.06, HBA 8, HBD 4, PSA 139.63, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: UCDKCKALQCECQJ-RZDMPUFOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 603.79, ALogP 1.18, HBA 8, HBD 3, PSA 145.51, QED 0.26
Compound (SMILES): NCCc1cccc(C(=O)O)c1O
InChIKey: SXPNDOQLDVUOJO-UHFFFAOYSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to recombinant HMGB1 box A (unknown origin)
Measurement: Kd = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 181.19, ALogP 0.59, HBA 3, HBD 3, PSA 83.55, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: GIWFADKKUVMLGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.09, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2cc(F)ccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: BPYJEWNJCOHOLO-BLCMUDRFSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 714.91, ALogP 5.07, HBA 7, HBD 5, PSA 155.31, QED 0.1
Compound (SMILES): COc1ccc(C(C#CCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: SDKSRGFKOUWJRL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 513.63, ALogP 5.24, HBA 5, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): CN(C)c1ccc2c(-c3ccccc3)nn(Cc3nc(C(=O)O)cs3)c2n1
InChIKey: JRZTVZHVIPMUEC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.45, ALogP 3.37, HBA 7, HBD 1, PSA 84.14, QED 0.57
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CC2
InChIKey: XGTRTELAGUBWHB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): CC1CCN(CCCCCOc2ccc3ccccc3c2)CC1
InChIKey: OVYJAKUYPLZTBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 311.47, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): C=CC(=O)N(c1ccc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc1F)S(C)(=O)=O
InChIKey: UNAXXOHXJUFILD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 570.61, ALogP 4.37, HBA 6, HBD 1, PSA 99.68, QED 0.37
Compound (SMILES): CCCCCCCC(=O)OC[C@@H]1C=CC(=O)CO1
InChIKey: GBZBSNMKAZDJQG-ZDUSSCGKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in C57BL/6 mouse bone marrow derived macrophages assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr followed by nigericin addition measured after 1 hr by ELISA
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 254.33, ALogP 2.41, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UDLOJRUTHJEUSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 5903 nM (pChEMBL 5.230000019073486)
Descriptors: MW 434.69, ALogP 6.66, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): Cc1cccc(C)c1/C=C(\S)C(=O)O
InChIKey: JLZUWMIZZRNZFL-POHAHGRESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 208.28, ALogP 2.66, HBA 2, HBD 2, PSA 37.3, QED 0.58
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCN(C)CCN(C)CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1C
InChIKey: FGQYLXRRYRNBQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 684.84, ALogP 3.97, HBA 8, HBD 2, PSA 131.28, QED 0.23
Compound (SMILES): COc1ccc(CCNc2nc(N)c3nc(-c4ccccc4)sc3n2)cc1
InChIKey: GLLKLVCCVKWHCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.47, ALogP 4, HBA 7, HBD 2, PSA 85.95, QED 0.53
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C(C)(C)O)[C@H]3O)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: ANPNJITWNOVMBT-XTGWXULMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C#N)CC2)c1)C(F)(F)F
InChIKey: ZBVWPYZPEXTFFC-BUKVSMQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 602.68, ALogP 5.76, HBA 6, HBD 3, PSA 132.18, QED 0.33
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2COC(C)(C)C)c(Cl)c1Cl)C(F)(F)F
InChIKey: NFMAKXUHBVYABN-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.52, ALogP 5.16, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(-c2ccncc2)c1
InChIKey: KGKJLQCKUSDERN-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.51, ALogP 4.57, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3cccc4[nH]ncc34)cc2)C1
InChIKey: PFUABCQWXXOJGR-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 453.55, ALogP 3.61, HBA 4, HBD 1, PSA 81.66, QED 0.64
Compound (SMILES): CC(=O)c1c(OCCCN2CCOCC2)ccc2c(C)cc(=O)oc12
InChIKey: GPWCIYQIJJAGME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2542 nM (pChEMBL 5.590000152587891)
Descriptors: MW 345.4, ALogP 2.41, HBA 6, HBD 0, PSA 68.98, QED 0.45
Compound (SMILES): CCn1nc(-c2ccccn2)c2sccc2c1=O
InChIKey: GQDNVOFENRCWJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 257.32, ALogP 2.54, HBA 5, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCCCC(=O)NCCCNCCNCCCN
InChIKey: LYTROOHJYURZBT-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues) ATPase activity expressed in Escherichia coli BL21-CodonPlus-RIL after overnight incubation by BioMol green dye-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 589.74, ALogP 2.16, HBA 10, HBD 8, PSA 203.87, QED 0.11
Compound (SMILES): CN1C(=O)CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc21.Cl
InChIKey: XKFOXXVXFGVACU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.59, ALogP 5.5, HBA 3, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1NS(C)(=O)=O
InChIKey: XEMFMJAHAXETJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 528.6, ALogP 4.14, HBA 6, HBD 2, PSA 100.63, QED 0.53
Compound (SMILES): Cc1cccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1
InChIKey: ORDCEAFOVVGRQH-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.45, ALogP 1.35, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): Cc1ccc2cc(Cn3cc(C(=O)N[C@H]4CCc5nc(N)ccc54)nn3)ccc2n1
InChIKey: DIWKOOBICROCPL-IBGZPJMESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-Arg-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.46, ALogP 2.58, HBA 7, HBD 2, PSA 111.61, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(OC)=C(C(=O)c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: SFQAMBUHVUOILN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.51, ALogP 4.74, HBA 6, HBD 0, PSA 82.14, QED 0.35
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)S/C(=C\c3c(Cl)ccc(Cl)c3Cl)C2=O)CC1
InChIKey: HGSYUTHQDDLTJN-JYRVWZFOSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 463.77, ALogP 2.96, HBA 6, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CS)C[C@@H]1CCNC1=O
InChIKey: ZXPYOKOIABOIFU-ZHTHUIBPSA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.8, ALogP 4.15, HBA 6, HBD 5, PSA 125.63, QED 0.17
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)cc1O
InChIKey: OXONIXZPWKJHMW-VIZOYTHASA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin)
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 317.26, ALogP 1.48, HBA 7, HBD 4, PSA 145.29, QED 0.38