lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1Cl
InChIKey: UMBPNPYHHWQWBF-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 417.29, ALogP 4.98, HBA 3, HBD 2, PSA 71.19, QED 0.44
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1N1C(=O)CSC1c1cccc(Br)c1)NO
InChIKey: VGHOEGHAYVTIRV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.42, ALogP 4.62, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4ccc(C(N)=O)s4)n[nH]3)cc2)CC1
InChIKey: QSEZZLCDVJJUJO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 3.212 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.49, ALogP 2.73, HBA 6, HBD 3, PSA 90.28, QED 0.63
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(O[C@H](C)c3ccccn3)cc2[nH]c1=O
InChIKey: HSFDUNNUAFZOQD-LSDHHAIUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 45 mins by diaphorase/resazurin dye based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.94, ALogP 4.46, HBA 7, HBD 2, PSA 112.8, QED 0.43
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N1CCc2ccc(S(=O)(=O)Nc3nc(C(=O)N4CCCC4)no3)cc2C1
InChIKey: QNJOALDZYPZTMK-OAHLLOKOSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.56, ALogP 3.5, HBA 7, HBD 1, PSA 108.64, QED 0.53
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CN5C(=N4)C(C(=O)O)=Cc4ccccc45)C(C)C3)c(F)c21.[Cl-]
InChIKey: WFRBLEKZWIBPPX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase super-coiling activity using relaxed pNO1 DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 550.54, ALogP 3.3, HBA 7, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: HBSPIMHFSUQIKD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.54, ALogP 4.24, HBA 6, HBD 2, PSA 87.22, QED 0.45
Compound (SMILES): CN1C=C2C(NC(=S)NC2c2ccc(F)cc2)/C(=C\c2ccc(F)cc2)C1
InChIKey: MMACKCKMQPIOCW-GDNBJRDFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.47, ALogP 3.77, HBA 2, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCNC(=S)NC45CC6CC(CC(C6)C4)C5)c2c1)CCCC3
InChIKey: DANIUTWEXULISV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells by patch-clamp method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.76, ALogP 6.14, HBA 4, HBD 3, PSA 58.21, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1F
InChIKey: LZEBEBFTZNJTFV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 431.47, ALogP 3.82, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): Cn1c(N2CCC(C)(N)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O
InChIKey: MSUDNEADKNPNRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 407.31, ALogP 2.95, HBA 6, HBD 2, PSA 92.83, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: YYFZGHSDSRNJBX-BJKOFHAPSA-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-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 576.65, ALogP 1.12, HBA 8, HBD 3, PSA 150.8, QED 0.28
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4ccccc4F)nn3)cc2)cn1
InChIKey: WYMDWWZXERLYKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 333.37, ALogP 3.53, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): CCCCn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: MLEBIJSXGXPDFN-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.55, ALogP 5.1, HBA 6, HBD 1, PSA 87.36, QED 0.46
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)N1Cc1ccccc1
InChIKey: PHFWBSXRDCWXMM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.5, ALogP 0.37, HBA 5, HBD 2, PSA 126.64, QED 0.59
Compound (SMILES): COC[C@@H]1NC(=O)c2cnn(C)c2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: PMNCIGBYUYBJMJ-ZUHGBKBGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.69, ALogP 0.87, HBA 9, HBD 3, PSA 153.18, QED 0.39
Compound (SMILES): COc1ccnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1
InChIKey: ZJKUEMVHIRLIDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.47, ALogP 4.54, HBA 6, HBD 1, PSA 87.48, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC)C(C)C)C(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: CXIVIZQWHHGDKW-MXCUNOCESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 2655.32
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C
InChIKey: TWABWUVZWXSPTC-RUZDIDTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.67, ALogP 5.19, HBA 7, HBD 1, PSA 73.83, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)s1
InChIKey: PYYGSHPKPLPMTQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.58, ALogP 3.26, HBA 8, HBD 2, PSA 114.69, QED 0.32
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(O)cc1
InChIKey: GCTYWXVGDSKRIJ-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human erythrocyte CuZn-SOD
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.84, ALogP 3.44, HBA 4, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): O=c1sn(-c2ccccc2)c(=O)n1-c1ccc(F)cc1
InChIKey: JBRAIZCELARRPY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.3, ALogP 2.19, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncncn4)CC3)cc1)C2=O
InChIKey: KJYORNXVEFBFIU-UNOMPAQXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 456.46, ALogP 1.55, HBA 8, HBD 1, PSA 131.61, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3CC[C@@H]3CCCC[C@H]32)cc1
InChIKey: UOEQVYQBYSGXBR-GHTZIAJQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic HDAC substrate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 350.46, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): Cl.Cn1cc2c(nc(NCCOCCOCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: DIBVMJBGJVNNPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 386.42, ALogP 0.67, HBA 11, HBD 2, PSA 130.55, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(Cl)c2)C3)n(C)c1=O
InChIKey: FRSUQOPUKGNKJB-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 preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): COc1ccc(N(Cc2ccc(Cl)nc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: ZXMOCISIPLLRFJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 443.94, ALogP 4.06, HBA 6, HBD 1, PSA 81.51, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)c2ccc(O)cc2)C(OC(C)=O)=C[C@@H]1OC(C)=O
InChIKey: KLGHNOQLWXQUIE-CTDRKSARSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.43, ALogP 0.34, HBA 10, HBD 2, PSA 154.53, QED 0.45
Compound (SMILES): CCNC1CN(c2cc(C)nc(N)n2)C1
InChIKey: HEEQXUYKJHWCAH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 207.28, ALogP 0.17, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CC(O)(CC(C)C)C3)cc(C(F)(F)F)c2)cc1
InChIKey: JYGKYVYTPYKONV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.47, ALogP 4.48, HBA 4, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CCN(CC)C1CCN(C(=O)Cn2c(=O)oc3ccc(F)cc32)CC1
InChIKey: MPMOXXJLTCMDGF-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.41, ALogP 2.07, HBA 5, HBD 0, PSA 58.69, QED 0.83
Compound (SMILES): O=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CC1
InChIKey: NZJHJFHACGAIJV-YTTGMZPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.73, ALogP 4.83, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: PEIYQDSNKNROMJ-RRKCRQDMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.42, ALogP -1, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: KTTZXHMJKTZVFA-UVNKIDNGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2664.12
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)n(C(=O)O)n1
InChIKey: HPIAVVKKPDDMLG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.43, ALogP 3.81, HBA 8, HBD 4, PSA 159.94, QED 0.38
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(cnn2C)c1
InChIKey: LMRJFUHOJTXTDB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.34, ALogP 2.9, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)NCCC(=O)O
InChIKey: MJHFVEGEAVCMDT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells assessed as increase in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: EC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 222.24, ALogP 1.59, HBA 2, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)c(F)c2)C(=O)c2ccccc21
InChIKey: PVDAEPMAEANBJT-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.33, ALogP 4.69, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KQGQCMOOSYESLB-GSMOCUCMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 3820.36
Compound (SMILES): Cn1cc(CCCSC[C@H]2CN(Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1
InChIKey: YVUJPGDZXJHZSW-HIFRSBDPSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.53, ALogP 0.83, HBA 9, HBD 3, PSA 121.77, QED 0.47
Compound (SMILES): Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1CC(O)C2
InChIKey: ACFBKRAWAGNCMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Bruton's Tyrosine Kinase (BTK) Inhibition Assay: The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src homology), and ATP lead to phosphorylation of the peptide substrate. Biotinylated product is bound streptavidin sepharose beads. All bound, radiolabeled products are detected by scintillation counter.Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here are final assay concentrations: 10-100 μM compounds in DMSO (Burdick and Jackson), 5-10 nM BTK enzyme (His-tagged, full-length), 30 μM peptide substrate (Biotin-Aca-AAAEEIYGEI-NH2), 100 μM ATP (Sigma), 8 mM imidazole (Sigma, pH 7.2), 8 mM glycerol-2-phosphate (Sigma), 200 μM EGTA (Roche Diagnostics), 1 mM MnCl2 (Sigma), 20 mM MgCl2 (Sigma), 0.1 mg/ml BSA (Sigma), 2 mM DTT (Sigma), 1 μCi 33P ATP (Amersham), 20% streptavidin sepharose beads (Amersham), 50 mM EDTA (Gibco), 2 M NaCl (Gibco), 2 M NaCl w/1% phosphoric acid (Gibco), microscint-20 (Perkin Elmer).
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 664.74, ALogP 4.26, HBA 10, HBD 2, PSA 131.58, QED 0.29
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(OCC(=O)O)c1
InChIKey: UVKQGHMFEJRCGK-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 361.4, ALogP 3.51, HBA 3, HBD 2, PSA 89.62, QED 0.67
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccccc4)cc3O2)cc1
InChIKey: YGNKLZIJYIQVSH-URXFXBBRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.48, ALogP 5.15, HBA 4, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(CO)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: SDWJHBWXUPTXHV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.48, ALogP 3.56, HBA 7, HBD 2, PSA 96.81, QED 0.55
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)Oc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: NBJNAHPYQOWXKH-PVHODMMVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.985 nM (pChEMBL 9.010000228881836)
Descriptors: MW 766.98, ALogP 6.53, HBA 6, HBD 3, PSA 122.83, QED 0.12
Compound (SMILES): Cc1cc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)ccc1C(=O)O
InChIKey: RCABFNHCHCUXEP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.36, ALogP 4.77, HBA 5, HBD 1, PSA 89.36, QED 0.57
Compound (SMILES): Cc1noc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)n1
InChIKey: OARYXHLRHYYOPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 420.49, ALogP 1.99, HBA 8, HBD 0, PSA 105.84, QED 0.74
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)[nH]1
InChIKey: IJGAQYGFGDVRAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.46, ALogP 3.54, HBA 5, HBD 2, PSA 96.85, QED 0.55
Compound (SMILES): COc1ccc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2c1
InChIKey: NWMXOHAWLAMXOO-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.67, ALogP 5.04, HBA 7, HBD 1, PSA 56.76, QED 0.38
Compound (SMILES): Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
InChIKey: RWHNPVAUZAQFAE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 360.38, ALogP 1.82, HBA 9, HBD 1, PSA 106.39, QED 0.52
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: WRCCRXPRVNTKIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 491.62, ALogP 3.18, HBA 7, HBD 3, PSA 98.41, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(C(=O)OC)c3ccccc23)c2ccccc21
InChIKey: AJJYLBXPVIZNDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.49, ALogP 6, HBA 4, HBD 0, PSA 48.3, QED 0.22
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CSC2
InChIKey: ITYPYWZGRCVKQW-CERTXYRMSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 439.52, ALogP 4.21, HBA 6, HBD 3, PSA 103.79, QED 0.56
Compound (SMILES): CCCCOc1ccc(/C=N/NC(N)=S)cc1
InChIKey: XDJHBXUXBRZNBT-NTEUORMPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 251.35, ALogP 2.03, HBA 3, HBD 2, PSA 59.64, QED 0.35
Compound (SMILES): CN(C)C(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: SETNFDWPZRYEIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 363.42, ALogP 2.09, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)C[C@H]1C(F)(F)F
InChIKey: NYWJEMJBELWPQQ-CRAIPNDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli preincubated for 1 hr followed by Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH substrate addition by spectroflurimetric assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.36, ALogP 3.5, HBA 5, HBD 2, PSA 104.16, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1
InChIKey: VESAXWIFBJUBFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.47, ALogP 3.5, HBA 5, HBD 1, PSA 81.06, QED 0.53
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc21
InChIKey: FSFVNNLHBQGJID-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.97, ALogP 3.68, HBA 8, HBD 2, PSA 88.21, QED 0.6
Compound (SMILES): O=C(O)CCC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: GGRLVKZDTKNZCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 559.48, ALogP 6.1, HBA 4, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccccc4)CC3)n[nH]c2N1
InChIKey: NHQVPJBEDLXMDB-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.37, ALogP 2.89, HBA 4, HBD 3, PSA 81.25, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
InChIKey: BEERIWLFGCPQGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 293.37, ALogP 3.26, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCc2c(noc2C(F)(F)F)C1
InChIKey: LIKYLWYVJHROCG-ZBFHGGJFSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 545.95, ALogP 5.6, HBA 7, HBD 0, PSA 88.5, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NCCN(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SDAVYQJPWRCTKD-DPODCYPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.75, ALogP 5.06, HBA 6, HBD 1, PSA 46.2, QED 0.48
Compound (SMILES): CN1CCN([C@@H]2C[C@@H]2CNCc2ccc(Cl)cc2)CC1
InChIKey: POEBZLTYQNQAIO-GDBMZVCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 293.84, ALogP 2.07, HBA 3, HBD 1, PSA 18.51, QED 0.9
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2s1
InChIKey: FSJJUFOZVPVKAI-PSKKCVOASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 558.75, ALogP 4.94, HBA 7, HBD 2, PSA 117.7, QED 0.44
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cnc21
InChIKey: WQXZKYQBALBJPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 616.25, ALogP 8.07, HBA 7, HBD 3, PSA 96.76, QED 0.13
Compound (SMILES): O=C(NO)C(c1ccc(-c2nccc(C(F)(F)F)n2)cc1)c1ccccc1F
InChIKey: ZYHYJFQONYHPBX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.32, ALogP 3.94, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CCCn1c(C(=O)O)cc2c(OC)ccc(OCc3ccc4nc(C(F)(F)F)cc(OC)c4c3)c21
InChIKey: LWGJKXOAIVECNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 488.46, ALogP 5.91, HBA 6, HBD 1, PSA 82.81, QED 0.33
Compound (SMILES): COc1ncc(S(=O)(=O)Nc2cnc(C(F)(F)F)cc2O)cc1Br
InChIKey: IFZWGNNHPNPTML-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.19, ALogP 2.77, HBA 6, HBD 2, PSA 101.41, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccccc2Cl)C3)n(C)c1=O
InChIKey: SXPNBSRKTGVONN-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 preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.84, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): c1cncc(N2CCN=C2c2ccc(C3=NCCN3c3cccnc3)cc2)c1
InChIKey: PYHIFWMOMSHJKZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) PA endonuclease infected in MDCK cells assessed as reduction in virus titer treated with cells for 1 hr prior to viral infection for 1 hr followed by compound washout and subsequent compound addition measured after 48 hrs by hemagglutination test
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 368.44, ALogP 3.01, HBA 6, HBD 0, PSA 56.98, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: GNBVSZKQRSJIGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.57, ALogP 6.04, HBA 7, HBD 1, PSA 81.18, QED 0.14
Compound (SMILES): O=C(c1c2c(nn1-c1ccc(F)cc1)CCC(NCCc1ccncc1)C2)N1CCCCC1
InChIKey: INRQUHFDEXNXAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 447.56, ALogP 3.72, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4c4nccnc4c3c2)[nH]1)C(C)C
InChIKey: OQHGZYAVOVVZHV-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.528 nM (pChEMBL 9.279999732971191)
Descriptors: MW 814.95, ALogP 6.8, HBA 10, HBD 4, PSA 200.42, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O
InChIKey: SRHRAWWXKVUROQ-QVOFHFLQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1737.09
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UVOKLEHSNNULRO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.87, ALogP 4.14, HBA 4, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: QPTHRKNSBCBXLF-ALRHSTNTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1857.16
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)c(OC)c1
InChIKey: DROSSWGUCJUTGL-FXVJXKIMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 826.81, ALogP 3.09, HBA 13, HBD 6, PSA 286.64, QED 0.03
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCCN3CCCCC3)cc2)cc1
InChIKey: UOPFKIYWMGHYRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 337.51, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): C=CCn1cc(CCCSC[C@H]2CN(Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1
InChIKey: JUOWXLBMLKBSGG-WBVHZDCISA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 428.57, ALogP 1.48, HBA 9, HBD 3, PSA 121.77, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)C1(Cc2ccccc2)N=CC2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: RAACRCLRUKGFAS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.44, ALogP 4.08, HBA 6, HBD 0, PSA 85.27, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccccc1OCc1cn(C/C(F)=C/CN)nn1.Cl
InChIKey: YJRALYKRTDVSGH-AVHZNCSWSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.38, ALogP 1.07, HBA 7, HBD 1, PSA 100.1, QED 0.81
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: SCKHPEQYNKFPAE-DBABJBAFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 893.39, ALogP 13.84, HBA 5, HBD 3, PSA 121.8, QED 0.05
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccoc2)cc1
InChIKey: QFFCTFNSYVNQRC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 515.03, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.36
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@H](O)C2)cn1
InChIKey: WDQHHGIWBRALLU-HAQNSBGRSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.37, ALogP 2.57, HBA 5, HBD 3, PSA 96.37, QED 0.8
Compound (SMILES): O=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(c2ccccc2F)CC1
InChIKey: RBSGTEYUENESQQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.4, ALogP 4.61, HBA 5, HBD 1, PSA 52.23, QED 0.58
Compound (SMILES): CC(C)c1c(-c2cnn(C3CC3)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: HVWZVXNIDTTWSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.35, ALogP 2.22, HBA 6, HBD 1, PSA 91.77, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1cc(C)c2c(c1O)C(=O)O[C@H](C)C2
InChIKey: ANDUSEJKGDHQIG-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.35, ALogP 2.28, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): COCCN1CCN(C(CN2CCC(NC(C)=O)CC2)c2ccccc2)CC1
InChIKey: FLVXXUHCULYDCK-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 388.56, ALogP 1.59, HBA 5, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3c(c(=O)n4n3CCC4)C2)cc1
InChIKey: SYPUZLDEGQDSFM-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 327.34, ALogP 0.95, HBA 5, HBD 1, PSA 84.54, QED 0.89