lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]cc1-c1ccc2nc[nH]c(=O)c2c1
InChIKey: XIVYDBUYNJTQQP-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 226.24, ALogP 1.62, HBA 3, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): COCCn1cc(-c2nn(CC3CCCN(C#N)C3)c3ncnc(N)c23)cn1
InChIKey: GPHWTOBODVIXCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 143.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.44, ALogP 1.11, HBA 10, HBD 1, PSA 123.7, QED 0.63
Compound (SMILES): COc1cccc(C(O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: LTFPTZBVXRYZQD-PBJRJVJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JCJHEQWKLFDJPY-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XKMYVKJHUHQSRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 44820 nM (pChEMBL 4.349999904632568)
Descriptors: MW 603.59, ALogP 6.36, HBA 10, HBD 1, PSA 146.93, QED 0.11
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: ZDTGXOXPEZCUED-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.46, ALogP 4.91, HBA 3, HBD 0, PSA 53.51, QED 0.55
Compound (SMILES): O=C(N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: GUFSIJWZLKYPQW-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.39, ALogP 6.07, HBA 4, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): COc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2Nc2nccs2)cc1
InChIKey: HBPARCRWGYGRDI-LQKURTRISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using H-Gly-Pro-AMC as substrate
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 565.44, ALogP 6.3, HBA 7, HBD 1, PSA 62.11, QED 0.22
Compound (SMILES): COC(=O)c1ccc2oc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)nc2c1
InChIKey: GQFLAGIDQUXVBG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.65, ALogP 7.15, HBA 6, HBD 1, PSA 81.43, QED 0.18
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccncc2)CC1
InChIKey: KRUNLRDZMQLRKJ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCCO)c1ccc(Cl)cc1
InChIKey: PADHMBUKAYAQIW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.66, ALogP 1.45, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): Cc1nnc(C2CC2)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
InChIKey: NSYZHIGCYNWUOT-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 517.69, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)c2ccccc2)s1
InChIKey: IBSWSNWEFSTWSO-NDBXHCKUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 491.71, ALogP 5.81, HBA 6, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4noc(=O)[nH]4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: IZNVGVJVNSLGQP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 487, ALogP 6.43, HBA 5, HBD 1, PSA 76.71, QED 0.29
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(N(C)C)cc2o1
InChIKey: WRQJQOHTCQETMU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.68, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.23
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O
InChIKey: XSMVRGLTOKZIEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 271.7, ALogP 3.7, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: RIEHBHUZDZOQBN-YBUHCULQSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of MASP2 (unknown origin)-induced lectin pathway by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 3814.37
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCCF)cc1OC2(C)C
InChIKey: QJNSDEODLVTHLR-WGCRICIGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 375.48, ALogP 5.49, HBA 4, HBD 1, PSA 51.05, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Nc1ncnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc13)C2
InChIKey: MMTWWTGQVROIFX-MUJYYYPQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 543.63, ALogP 4.05, HBA 10, HBD 2, PSA 139.3, QED 0.48
Compound (SMILES): O=C(c1ccc2cccnc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: YQQLLOSPAOYDSL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 4923 nM (pChEMBL 5.309999942779541)
Descriptors: MW 453.46, ALogP 4.91, HBA 3, HBD 0, PSA 53.51, QED 0.55
Compound (SMILES): Br.NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: ZUVPMAPXNYGJQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in EPO-induced cell proliferation after 2 days by alamar blue assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: PXSRBAFJNWPMBY-JUVBYKDMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Antagonist activity at FLAG-tagged human TLR2/TLR1 expressed in HEK293 cells co-expressing pGL3-Elam.luc assessed as inhibition of Pam3CSK4-stimulated NF-kappaB activation preincubated for 1 hr followed by Pam3CSK4 stimulation for 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 1370.58
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2o1
InChIKey: RVQJATLUCIBROD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.66, ALogP 8.15, HBA 4, HBD 1, PSA 55.13, QED 0.22
Compound (SMILES): Cn1ccc2c(Cc3ccc(-n4cccn4)cc3)cc(C(=O)NC3CCOCC3)nc21
InChIKey: HDVXKQHNMHYAJS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.26, HBA 6, HBD 1, PSA 73.97, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: CWSNOULDWJNPDR-NQLNTKRDSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.73, ALogP 8.39, HBA 3, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)c3cc(C)ccc3C2=O)cc1OC
InChIKey: NOUWREZZXPMEKF-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.47, ALogP 5.18, HBA 5, HBD 0, PSA 53.99, QED 0.55
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@H]4CCCN4S(=O)(=O)c4cncc5ccccc45)CC3)cccc2o1
InChIKey: HACFIQPIDCCMMT-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CHMRWTUVZDQDLE-QTXGAFPMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1400.65
Compound (SMILES): Cc1cccc(C)c1-n1c(Cn2nc(-c3ccc4cc(O)ccc4c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: JEHYJLOYJMZSEB-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-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 557.59, ALogP 5.44, HBA 9, HBD 2, PSA 124.74, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(Cl)c(-c3ccccc3)c(Oc3ccc(OCCN4CCCC4)cc3)n2)cc1
InChIKey: NLIHYNMDGKKFEI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full length human ER-alpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.01, ALogP 6.74, HBA 6, HBD 0, PSA 56.71, QED 0.24
Compound (SMILES): O=C1C2=C(C(=O)N1O)c1cn(c3ccccc13)CCCCCCn1cc2c2ccccc21
InChIKey: DSFLQDSPXCKHCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.84, HBA 5, HBD 1, PSA 67.47, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n3c2c1OCC3
InChIKey: HUWXZGIPUGWYCR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase expressed in Escherichia coli BL21 (DE3) using biotinylated oligo-dT12 primer as substrate after 60 mins
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 467.59, ALogP 4.28, HBA 5, HBD 1, PSA 80.64, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: UJYAZFCXZPDWQB-PFQPMKHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 515.65, ALogP 4.92, HBA 6, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): CCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: GKTXZRXVVVBPRF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.54, ALogP 3.17, HBA 6, HBD 3, PSA 116.84, QED 0.41
Compound (SMILES): CCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: MJKHKXZRWZDLQO-NSHDSACASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 27.75 nM (pChEMBL 7.559999942779541)
Descriptors: MW 286.18
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: ZUSUFNALANSLQL-GMIRWQTLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1148.51
Compound (SMILES): COc1cccc(/C=C2\SC(NC3=NN(C(C)=O)C(C)(c4ccccc4)S3)=NC2=O)c1
InChIKey: VTWLDDFOOCNIBA-AQTBWJFISA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 452.56, ALogP 3.99, HBA 7, HBD 1, PSA 83.36, QED 0.71
Compound (SMILES): Cc1cccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)c1.[Cl-]
InChIKey: JEIDCROLDVJWJH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): Cc1coc2ncnc(N(C)c3ccc([N+](=O)[O-])cc3)c12
InChIKey: XPRKNURWZLOLSR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 284.28, ALogP 3.21, HBA 6, HBD 0, PSA 85.3, QED 0.54
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: HBUJMSHBDZCHDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.02, ALogP 8.13, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): Cn1ccc2cc(Nc3n[nH]c4cccnc34)ccc21
InChIKey: KFHITONAJCKILY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.3, ALogP 3.19, HBA 4, HBD 2, PSA 58.53, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C3CO3)c(F)c2)c1
InChIKey: VQHDSZCBMWYGEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.35, ALogP 3.38, HBA 5, HBD 0, PSA 60.56, QED 0.68
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: MFATYZSMVUHWMA-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.49, ALogP 3.96, HBA 6, HBD 2, PSA 106.78, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(N)=O)C(C)C
InChIKey: JABLDSXJWDBVCJ-CSYZDTNESA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1255.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: PGXQYIHQHXSRAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.44, ALogP 3.37, HBA 5, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): C[Si](C)(O)c1ccc(N(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: KYIXMFDHWLZHHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.6
Compound (SMILES): COc1ccc(/C=C2\SC(NC3=NN(C(C)=O)C(C)(c4ccccc4)S3)=NC2=O)cc1
InChIKey: XHJUDKMACLADHX-AQTBWJFISA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 452.56, ALogP 3.99, HBA 7, HBD 1, PSA 83.36, QED 0.71
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(Cl)cc4)ncc23)c2c(N)ncnc21
InChIKey: PLXYPTNOJNAGLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 438.92, ALogP 5.26, HBA 6, HBD 1, PSA 82.51, QED 0.38
Compound (SMILES): CN(CC(=O)O)[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
InChIKey: FCCDAKUYZOQSJS-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 329.4, ALogP 2.19, HBA 4, HBD 2, PSA 70, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc(Cc2ccc(OC(C)=O)c(C(=O)O)c2)cc1C(=O)O
InChIKey: GVSPKHDXKWBSBV-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32038
Assay: Inhibition of factor D in zymogen-activated rat serum assessed as decrease in human erythrocyte lysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.33, ALogP 2.52, HBA 6, HBD 2, PSA 127.2, QED 0.58
Compound (SMILES): COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)CC1OCc1ccccc1/C=N/OC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNS(=O)(=O)c1cccc3c(N(C)C)cccc13)C(C)C)[C@@H](O)[C@H](O)[C@@H]2C
InChIKey: QYKYBHYDLJUKHI-KPGXWWJJSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to recombinant human His-tagged 14-3-3zeta expressed in Escherichia coli K12 by ITC method
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1410.65
Compound (SMILES): CC[n+]1c(/C=C/C=C/N2CCCc3ccccc32)sc2ccc3ccccc3c21.[Cl-]
InChIKey: OOWVSTOMAQDMOU-UHFFFAOYSA-M
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Antagonist activity at CR3 in carboxyfluorescein diacetate succiminidyl ester-labeled human PMN assessed as inhibition of TNF/PMA-stimulated adhesion of PMN to fibrinogen preincubated for 10 mins followed by TNF/PMA addition by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.57, ALogP 6.34, HBA 2, HBD 0, PSA 7.12, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@H]2Nc1ncnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc12
InChIKey: RVICTGIWLBRBBE-IEZWGBDMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 525.64, ALogP 3.77, HBA 10, HBD 2, PSA 139.3, QED 0.51
Compound (SMILES): N#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(NC2CCNCC2)n1
InChIKey: NEFVERIOUCVCKE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.35, ALogP 2.55, HBA 8, HBD 3, PSA 107.78, QED 0.73
Compound (SMILES): CCCCCCCCC[C@@H]1C[C@H](O)[C@H]2C[N@]1O[C@@H]2c1ccccc1
InChIKey: ZEKACHFYLSYPOC-MXEMCNAFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of CFTR-mediated forskolin-induced chloride secretion in human T84 cells after 15 mins by short-circuit current analysis
Measurement: IC50 = 58620 nM (pChEMBL 4.230000019073486)
Descriptors: MW 331.5, ALogP 4.87, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): CN(c1ccc([Si](C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: DMQWCSBVIYWTGT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 321.47
Compound (SMILES): O=C(c1ccc2[nH]c(-c3ccco3)nc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: CDZSGGBBRITROP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 508.5, ALogP 5.5, HBA 4, HBD 1, PSA 82.44, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VKVLYQFRFQJILT-XZFHDYRFSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 2339.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: GLXFJTWHBIOAOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 294.76, ALogP 2.97, HBA 3, HBD 0, PSA 51.21, QED 0.82
Compound (SMILES): c1ccc(CN2CC[Si]3(CCCc4ccccc43)CC2)cc1
InChIKey: TYJPHBPGOHKHLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 307.51
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4ccccc4c23)cccc1-n1cnc2ccccc2c1=O
InChIKey: VETCDAPGXAEGJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.49, ALogP 5.09, HBA 4, HBD 2, PSA 93.77, QED 0.4
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCC(=O)Nc3nc4ccc(Oc5ccc(F)c(NC(=O)Cc6cccc(C(F)(F)F)c6)c5)c(C#N)c4s3)sc12
InChIKey: SEQMSKIFWAKWCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF kinase domain (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1070.96
Compound (SMILES): COc1ccc(/C=C2\Oc3c(C)c(O)c4c(c3C2=O)OC2=CC(O)=C(C(C)=O)C(=O)[C@@]24C)cc1OC
InChIKey: JXTCDPBRNJDILW-MHLOINQYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 490.46, ALogP 3.85, HBA 9, HBD 2, PSA 128.59, QED 0.48
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(-c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: IIQJBVKNHBQWHS-KKLWWLSJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-tagged human PPARgamma LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 558.63, ALogP 7.17, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: PMQCKONZGCIYPJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.95, ALogP 4.44, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Br)cc1
InChIKey: MQYKJWPTFKLMTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 272.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 422.26, ALogP 1.44, HBA 6, HBD 2, PSA 133.96, QED 0.66
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cn[nH]c3)c3cc[nH]c3n2)cc1)NO
InChIKey: XRZVXNUCPMPFGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.51, ALogP 3.88, HBA 7, HBD 6, PSA 160.71, QED 0.11
Compound (SMILES): N#Cc1nc(Nc2cccc(F)c2)nc(NC2CCNCC2)n1
InChIKey: AWOBKJOFJAEFMO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.34, ALogP 1.79, HBA 7, HBD 3, PSA 98.55, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(CCCC(=O)O)cc2)cc1
InChIKey: VINNEMCCQXFBTN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.44, ALogP 4.64, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2c(C(=O)O)cccc2o1
InChIKey: RLRNFDCWHDITAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.62, ALogP 7.06, HBA 5, HBD 2, PSA 92.43, QED 0.23
Compound (SMILES): COc1ccc(CN2CC[Si]3(CCCc4ccccc43)CC2)cc1
InChIKey: CRFDPZVUNDAAEN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 337.54
Compound (SMILES): COc1cc(OC)cc(C2=C(Br)C(=O)c3ccc(C)cc32)c1
InChIKey: UMLFMGFOCREMAV-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.22, ALogP 4.36, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: SFSRFYDTGQPIJA-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: QZRBBSWQICQORE-KBPBESRZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.09
Compound (SMILES): CCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: FIGIKTDJBDBDIR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.46, ALogP 3.42, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CN1CCC(c2nnc(Nc3ccccc3)o2)CC1
InChIKey: CHHVFPXLTPSXFB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 258.32, ALogP 2.62, HBA 5, HBD 1, PSA 54.19, QED 0.92
Compound (SMILES): Cc1c(-c2ccnc3ccccc23)ccc2nc[nH]c(=O)c12
InChIKey: CIPRNBOCPLRFLM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.32, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(-n3cc(-c4ccncc4)nn3)cc2C#N)cc1
InChIKey: HDALIFDSQDRIFD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 383.41, ALogP 3.79, HBA 7, HBD 0, PSA 85.85, QED 0.5
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: NDMVMGJRCVLXQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.59, ALogP 8.22, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: KVYSJUMTEFJPBZ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 389.29, ALogP 4.83, HBA 2, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: VDAYMTCYYGOOPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 46450 nM (pChEMBL 4.329999923706055)
Descriptors: MW 609.03, ALogP 6.8, HBA 9, HBD 1, PSA 113.02, QED 0.18
Compound (SMILES): CCc1sc(-c2ccccc2)nc1OCCCN1CCCCC1
InChIKey: DUCMSDBNZJOZQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.5, ALogP 4.63, HBA 4, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): CCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: BRFWPHMUSZOYIX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.6, ALogP 4.76, HBA 8, HBD 5, PSA 149.85, QED 0.1
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1OC
InChIKey: PGHNRUWRAPOSOF-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 506.52, ALogP 2.37, HBA 10, HBD 3, PSA 148.03, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(O)c4ccc(-c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WHKINUVGZUMNGH-CDLPYHISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 577.77, ALogP 6.71, HBA 5, HBD 1, PSA 51.16, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)c1
InChIKey: UFSGCADQVRKELP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.42, ALogP 4.73, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccccc1)C2=O
InChIKey: YKOCNDOHGCGTRO-UYRXBGFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 326.4, ALogP 5.18, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UBJZOEGGDIOBGH-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 493.66, ALogP 3.82, HBA 7, HBD 0, PSA 69.64, QED 0.41
Compound (SMILES): CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCOC[C@@H]2CN(C)CCO2)cc1
InChIKey: KZJMJSQFHGDUHO-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 514.69, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: RFZJIZKGOWLQFO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.47, ALogP 2.96, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: SHWIONPIUOUFNT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 460.4, ALogP 3.78, HBA 7, HBD 3, PSA 158.28, QED 0.28
Compound (SMILES): CC(C)Oc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N
InChIKey: CVCLEJVIJHOKKC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.34, ALogP 2.99, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): COc1ccc(-c2nn(Cc3nc4cccc(F)c4c(=O)n3-c3c(C)cccc3C)c3ncnc(N)c23)cn1
InChIKey: SEDWCQKFGFMIEV-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-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 522.54, ALogP 3.98, HBA 10, HBD 1, PSA 126.63, QED 0.36
Compound (SMILES): N#Cc1cc(-c2ccc(C(N)=O)cc2)ccn1
InChIKey: UJHMHQZRHJQBEZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.24, ALogP 1.72, HBA 3, HBD 1, PSA 79.77, QED 0.84
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2ccco2)cc(C(F)(F)F)c1
InChIKey: NPMLNIGYWSZSJS-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of SAH-rhodamine binding to NNMT in human 786-O cell soluble proteomic lysate preincubated for 1 hr followed by SAH-rhodamine addition measured after 5 mins by Gel-based ABPP analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.85, ALogP 4.85, HBA 3, HBD 1, PSA 62.55, QED 0.61
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccc(F)c2)cc1)N(C)CC(=O)O
InChIKey: GOWNVXPZSZJIHU-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 331.39, ALogP 3.35, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: AZIWSBJJKMGFSP-DEHPNCSZSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2352.84