lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)(NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: LRWNLEIIOUTWTK-YXSGFLIQSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1747.08
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccc(F)cc3C)OCC4)cc12
InChIKey: HVSDODQLRPYGML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.43, ALogP 4.48, HBA 5, HBD 1, PSA 75.86, QED 0.55
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)CN1Cc1ccco1
InChIKey: NIHXATAPVOQTKM-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/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.46, ALogP 3.49, HBA 6, HBD 1, PSA 78.92, QED 0.53
Compound (SMILES): Cc1cc(OC2CCN(C3CCC3)CC2)ccc1NC(=O)CN1CCC[C@H]1C
InChIKey: VUXSSTNMCQWMII-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 385.55, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cc(C(F)(F)F)ncn4)CC3)n[nH]c2N1
InChIKey: PVTJYVCWRZKVSB-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.34, ALogP 2.69, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): CN(C)C(=O)[C@H](CO)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: URTSLTBDZVKTJK-BXWFABGCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.61, ALogP 3.45, HBA 5, HBD 2, PSA 98.15, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)NC1CC(=O)NC1=O
InChIKey: NSEUGMATEWSNTO-VOTSOKGWSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.25, ALogP 0.23, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC(C)(O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1
InChIKey: JUDBYLPKWCJUBM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.44, ALogP 2.76, HBA 8, HBD 4, PSA 132.87, QED 0.12
Compound (SMILES): CCCS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)CCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc32)CC1
InChIKey: CUYMCIXFGGWSGJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 811, ALogP 4.75, HBA 9, HBD 3, PSA 180.98, QED 0.09
Compound (SMILES): N[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: WISIIYTTZURXTK-CTYIDZIISA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.54, ALogP 1.59, HBA 6, HBD 2, PSA 118.53, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2cccc3cc[nH]c23)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: OQYWPHSLNUUAGD-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.52, ALogP 2.92, HBA 6, HBD 3, PSA 134.15, QED 0.38
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](N)C4)cc3n2)cc1Cl.Cl.Cl
InChIKey: SJISWUOZBDBTGU-LTCKWSDVSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 372.86, ALogP 3.21, HBA 6, HBD 1, PSA 65.02, QED 0.76
Compound (SMILES): CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1
InChIKey: NXXXAZGYVFACII-ZTFSMFBVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 (unknown origin)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 402.58, ALogP 6.46, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: KGNGZUOBKTUHGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 469.03, ALogP 4.72, HBA 4, HBD 2, PSA 60.6, QED 0.45
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCNC5)C4)cc3)sc2n1
InChIKey: QQZKPZMXTUQJLK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.6, ALogP 3.35, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HLACHACEIOQHPF-JFPIBWRESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1933.87
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](CCSC)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)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: BQDZYTLQRCPUIP-CNGXUBNGSA-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 2636.07
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)Cn2nccc2C(N)=N1
InChIKey: WNSFYBCKLLABCJ-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 371.4, ALogP 2.04, HBA 7, HBD 2, PSA 121.98, QED 0.73
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NCc1ccncc1)C2
InChIKey: PGPVDIAYCPXUGA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.59, ALogP 5.03, HBA 6, HBD 2, PSA 66.91, QED 0.46
Compound (SMILES): CC(C)(C)[C@H]1[C@H](C(=O)c2cc(Cl)ccc2Cl)[C@H](c2ccccc2)N(C(=O)c2ccccc2)[C@@H]1C(=O)O
InChIKey: KLKBHHWVJKEWSK-QORCZRPOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells measured after 18 to 24 hrs by HRP based luminescence assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 524.44, ALogP 6.81, HBA 3, HBD 1, PSA 74.68, QED 0.37
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1ccc(-n2cccc2)cc1
InChIKey: LKPDGOFVJWTLMQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.52, ALogP 4.96, HBA 5, HBD 3, PSA 85.29, QED 0.26
Compound (SMILES): O=C1NC(c2ccc(O)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: NPPKQFGYXIBRKS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.95, ALogP 5.43, HBA 5, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2cccc(F)c2)cc1
InChIKey: MUPUVZURJIFBCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.46, ALogP 1.8, HBA 6, HBD 1, PSA 107.52, QED 0.68
Compound (SMILES): Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q4FZB7
Assay: Inhibition of recombinant human 6His-(Tev)-G-SUV420H1 (69 to 335 residues) using Biotin-tagged H4K20me1 and [3H-SAM] as substrate incubated for 2 hrs by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.26, ALogP 5.35, HBA 4, HBD 1, PSA 50.7, QED 0.68
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cc2cn(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: BFQARAORPOXDHX-BQKAZMJOSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 756.77, ALogP -0.36, HBA 16, HBD 6, PSA 246.5, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)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)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: LRHJPYCHQBURRP-XHPLJPPWSA-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 = 5836 nM (pChEMBL 5.230000019073486)
Descriptors: MW 3566.11
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2cc(Cl)cc(Cl)c23)nc2c1CCCC2
InChIKey: QCAJKPUKPLDOJH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.33, ALogP 3.92, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nc(N)nc(N6CCC(N(C)C)C6)n5)CC4)cc3n2)cc1Cl
InChIKey: PCNOWOFFTBABTD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 579.11, ALogP 2.91, HBA 12, HBD 1, PSA 113.41, QED 0.35
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)NN)cc21
InChIKey: YZOLUQIAJRPDPW-QGMBQPNBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.45, ALogP 2.49, HBA 4, HBD 2, PSA 67.59, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)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)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: AEDKAENEEAOTDX-JUAUTPCYSA-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 2634.1
Compound (SMILES): COc1ccc2cc(C(=O)NCC(N)=O)cnc2c1
InChIKey: PESLJBAEUQOVNZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.26, ALogP 0.46, HBA 4, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): O=C(OC1C[N+]2(CCCc3ccc(OC(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: VVSQNKMLIIIJCP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 540.6, ALogP 5.61, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)c(C(=O)N(C)C)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: VWEZFKMHIMPNPG-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.55, ALogP 4.24, HBA 7, HBD 1, PSA 107.79, QED 0.48
Compound (SMILES): CS(=O)(=O)NCc1cc(=O)c(O)co1
InChIKey: POBBHDUUWGFBCP-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 219.22, ALogP -0.61, HBA 5, HBD 2, PSA 96.61, QED 0.71
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3nnc(-c4ccc(F)cc4)[nH]3)ccc21
InChIKey: LNFBNRPKDTWLAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.56, ALogP 5.99, HBA 3, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): C[C@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(c2ncccc2C(F)(F)F)C1=O
InChIKey: FDTFECQDLRIBOA-MRXNPFEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.46, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.66
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: WGUPAQJNOSUNBA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of His-tagged DENV2 NS2B-NS3 serine protease expressed in Escherichia coli BL21 using Boc-Gly-Arg-Arg-7-amino-4-methylcoumarin as substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 462.47, ALogP 6.13, HBA 6, HBD 3, PSA 82.45, QED 0.32
Compound (SMILES): Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ncnc2[nH]1
InChIKey: PRUWBPAGUCKXMV-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 621.71, ALogP 5.87, HBA 7, HBD 3, PSA 98.41, QED 0.23
Compound (SMILES): CC(=O)N[C@H](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](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: NOMJODKAAWQTPZ-MTHCIJNRSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1702
Compound (SMILES): CC(=O)N[C@H](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](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: XPXNERKASWXEPP-XWBCRSAVSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1710.96
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(C)=O)c2)COC3)cc1NS(C)(=O)=O
InChIKey: XDUZNXJONXNYIP-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 PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.42, ALogP 2.12, HBA 6, HBD 2, PSA 106.62, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21
InChIKey: FYTQHFBLSRYZPF-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 37230 nM (pChEMBL 4.429999828338623)
Descriptors: MW 472.52, ALogP 6.69, HBA 5, HBD 0, PSA 52.71, QED 0.29
Compound (SMILES): FC(F)(F)C1CN(c2nc(-c3ccncc3)nc3cnccc23)CCN1
InChIKey: NCWUWMQIMGPXQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.34, ALogP 2.43, HBA 6, HBD 1, PSA 66.83, QED 0.76
Compound (SMILES): CCCCCCCC(=O)/C=C/CCCCCC(=O)O
InChIKey: HPFYZBFCKCJWJR-JLHYYAGUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human PPARalpha LBD (168 to 468 residues) expressed in African green monkey COS-1 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.4, ALogP 4.51, HBA 2, HBD 1, PSA 54.37, QED 0.39
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c12
InChIKey: VPWUIQNEJHXPSK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged biotinylated human MCL1 by surface plasmon resonance method
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1163.32
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)C(=O)OC(C)C)cc3)n(C)c2c1
InChIKey: RVOQVOWXOLUKPA-TZHYSIJRSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 11781 nM (pChEMBL 4.929999828338623)
Descriptors: MW 505.04, ALogP 4.74, HBA 6, HBD 1, PSA 94.47, QED 0.47
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: URSCTGCNWIXQDM-PITCCTKHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 905.03, ALogP -1.51, HBA 12, HBD 13, PSA 346.18, QED 0.03
Compound (SMILES): O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1
InChIKey: FWFHXPGGGOSSPF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.39, ALogP 3.45, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccncc3)nc3cnccc23)c1
InChIKey: BUAUSNIYJOEFQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CCCCNc1nc(N)nc(C)c1F
InChIKey: TWZGXSCMTCWHKE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 198.24, ALogP 1.72, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): CCOC(=O)C(Cc1cn(-c2ccccc2C(F)(F)F)nn1)(Cc1cn(-c2ccccc2C(F)(F)F)nn1)NC(C)=O
InChIKey: WZRIJTZFAPBAMN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation
Measurement: IC50 = 8065 nM (pChEMBL 5.090000152587891)
Descriptors: MW 595.5, ALogP 4.11, HBA 9, HBD 1, PSA 116.82, QED 0.23
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NCCOC)c2c1
InChIKey: VFVSBYZOZCOHHL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 77020 nM (pChEMBL 4.110000133514404)
Descriptors: MW 464.52, ALogP 4.09, HBA 9, HBD 1, PSA 95.57, QED 0.21
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: OZHCTYNTPOQQKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 534.51, ALogP 5.87, HBA 7, HBD 1, PSA 95.98, QED 0.3
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NUGMRSROHSJYBV-ZUNXJANNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 611.88, ALogP 8.26, HBA 6, HBD 3, PSA 107.95, QED 0.24
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](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: AMAAQQGCQNJDAA-NWLOSEBCSA-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1605.78
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: AWBPXRAUAMKERS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 464.98, ALogP 3.14, HBA 7, HBD 0, PSA 76.38, QED 0.56
Compound (SMILES): CC(C)CN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIKey: YXVGJXUSEAJMKU-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.6, ALogP 5.01, HBA 5, HBD 1, PSA 67.48, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3F)n2)n(C2CCCCC2)n1
InChIKey: LEUZIPMMTHOMGN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 383.43, ALogP 3.13, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIKey: CASNVWPDSVEFFG-OQKWZONESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.93, ALogP 3.16, HBA 5, HBD 2, PSA 99.07, QED 0.68
Compound (SMILES): CC(C)c1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VWQULIJKYWUIKQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.44, ALogP 2.98, HBA 5, HBD 1, PSA 83.88, QED 0.82
Compound (SMILES): C=C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: DMESMBCNGVSLLM-SCVMZPAESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 528.17, ALogP -1.65, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ncccc45)C(=O)NC3=O)c2)CC1
InChIKey: TZJNLXQOAICYQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.46, ALogP 2.98, HBA 5, HBD 2, PSA 98.4, QED 0.43
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: BZXYWECTMPEKQN-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.98, ALogP 3.97, HBA 6, HBD 1, PSA 94.47, QED 0.52
Compound (SMILES): CC[C@H](C)C[C@H](C)C[C@H](CO)C[C@@H](C)/C=C(C)/C=C(C)\C=C\C=C\C(=O)N1CCCC(O)C1=O
InChIKey: ILIRNOFAKGDUJL-YXQKTYAOSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using 6,8-difluoromethylumbelliferyl phosphate as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.7, ALogP 5.6, HBA 4, HBD 2, PSA 77.84, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ncccc32)cc1
InChIKey: WLWKDYFUFSFMIA-UNOMPAQXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.44, ALogP 2.32, HBA 5, HBD 4, PSA 126.21, QED 0.38
Compound (SMILES): Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(S(N)(=O)=O)cc21
InChIKey: MPVKUTYTKUGRQH-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 429.45, ALogP 2.78, HBA 5, HBD 2, PSA 98.21, QED 0.52
Compound (SMILES): NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1ccccc1O
InChIKey: PYWJNFUXMHHARX-ZDUSSCGKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 387.44, ALogP 1.46, HBA 6, HBD 6, PSA 144.91, QED 0.28
Compound (SMILES): CCCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HVEMJIFFVZGPPO-IFTIOXHESA-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 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 3670.25
Compound (SMILES): COc1ccc(-c2nc(NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: XJZVVPJYMLYJHB-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.53, ALogP 5.52, HBA 5, HBD 4, PSA 99.27, QED 0.14
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(CO)nc(N)nc21
InChIKey: OAFADCBLSAXJBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.36, ALogP 1.87, HBA 9, HBD 3, PSA 141.9, QED 0.51
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCNC4CCCC4)CC3)c[nH]c12
InChIKey: XQIGPOYHURHPMV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.69, ALogP 4.37, HBA 4, HBD 3, PSA 108.29, QED 0.37
Compound (SMILES): N#Cc1ccc(Cl)c(CS(=O)(=O)Nc2nnc(Cl)cc2O)c1
InChIKey: UTYORXRCKZULIL-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 359.19, ALogP 2.3, HBA 6, HBD 2, PSA 115.97, QED 0.87
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: QZLOKHPUUBWMIZ-MGLBKENFSA-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 = 3031 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2902.5
Compound (SMILES): COc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(N)=O)c1
InChIKey: ABWCFPHJZOPDTK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.47, ALogP 3.35, HBA 8, HBD 3, PSA 123.86, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC(c3cccc4[nH]ccc34)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KDNJJJOHWODQHW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.52, ALogP 3.25, HBA 5, HBD 2, PSA 99.67, QED 0.51
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccc2ccccc2n1
InChIKey: BZXYGKDJABQFEZ-UMSFTDKQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 552.68, ALogP 6.15, HBA 6, HBD 1, PSA 69.04, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ncncc4F)c3)o2)cc1
InChIKey: ZSDQWZVUVIKSDR-YTTGMZPUSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 678.07, ALogP 7.97, HBA 8, HBD 1, PSA 111.62, QED 0.16
Compound (SMILES): CCN1CCc2c(sc3nc(-c4ccccc4)[nH]c(=O)c23)C1
InChIKey: FYRHQGQQGCXBCL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 3.03, HBA 4, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): O=C(NCc1ccc(C(=O)Nc2ccc(S(=O)(=O)C3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
InChIKey: BEQHTXZKGHKYDJ-SKCDSABHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measured over 30 mins by fluorometric assay
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 551.62, ALogP 3.81, HBA 7, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(F)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: YVMXNMJSXAPTDH-OUUBHVDSSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.4, ALogP 0.82, HBA 6, HBD 4, PSA 108.25, QED 0.6
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(S(=O)(=O)NCCN(C)C)C2)n1
InChIKey: ZXZQZQCFXIYCBX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 581.65, ALogP 1.05, HBA 12, HBD 1, PSA 130.84, QED 0.37
Compound (SMILES): CC1C(=O)S/C(=C\c2cc(OC(C)c3cnc(N)nc3C(F)(F)F)c(O)c(F)c2Br)C1=O
InChIKey: CQKLZILIJFEJME-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 536.3, ALogP 4.64, HBA 8, HBD 2, PSA 115.4, QED 0.33
Compound (SMILES): CCCN1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: NPFRPNVUOVEAIU-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 368.49, ALogP 2.45, HBA 8, HBD 1, PSA 76.69, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIKey: TYIHRVYRXKUSSW-UHFFFAOYSA-N
Target: START domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y365
Assay: Inhibition of StarD10 (unknown origin) using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.31, ALogP 5.1, HBA 3, HBD 1, PSA 56.04, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(CO)cc2)nc2sc(-c3ccccc3)nc12
InChIKey: CRRYKFPPDXLMBA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 3.49, HBA 6, HBD 2, PSA 84.92, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CCN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: SBSXFASFHOVIDA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.56, ALogP 3.85, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): Fc1ccc(C2=CCN(c3nc(-c4ccncc4)nc4c3CNC4)CC2)cc1
InChIKey: WOPVZFYCLLKEQU-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.44, ALogP 3.57, HBA 5, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): [2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)cc21
InChIKey: IFTJEMBCNXZLST-KBMKNGFXSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccc3)s2)c1)c1ccc(Cl)s1
InChIKey: PJYJHSNYZQVTOI-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.97, ALogP 6.33, HBA 5, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): Cc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)cc1
InChIKey: UTRIPMAIJXDDFT-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 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.42, ALogP 3.2, HBA 7, HBD 1, PSA 94.82, QED 0.55