lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(CCNCc2c(-c3ccc(Br)cc3)nc3sccn23)cc1Cl
InChIKey: NGNDBEZYYAWDAU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 481.25, ALogP 6.46, HBA 4, HBD 1, PSA 29.33, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCC(C3CC3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: MVNRRKJQPQGBDT-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.45, ALogP 2.01, HBA 5, HBD 1, PSA 83.88, QED 0.9
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c(F)cccc32)cc1
InChIKey: CWHKOHWOAVTDCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.8, ALogP 6.37, HBA 3, HBD 1, PSA 59.3, QED 0.28
Compound (SMILES): COC[C@H]1C[C@@H]1N(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)nc1
InChIKey: LEOZGGLYQXJJPZ-IERDGZPVSA-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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 494.58, ALogP 1.73, HBA 8, HBD 2, PSA 140.4, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(N(Cc2ccc(NC(C)=O)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: PWBAIVKEQQLDNT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.46, ALogP 3.26, HBA 5, HBD 4, PSA 118.97, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIKey: PEKRZGDPNKNLBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.56, ALogP 3.71, HBA 7, HBD 3, PSA 85.42, QED 0.46
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccccc2OC(F)F)CC1
InChIKey: NKWFHFGKQUKSHL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.51, ALogP 2.87, HBA 9, HBD 1, PSA 108.54, QED 0.51
Compound (SMILES): CO[C@H](CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-RAKGIWIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Rluc-tagged MOR receptor (unknown origin) expressed in human SH-5YSY cells co-expressing RGFP-fused to Gbeta1 assessed as increase in MOR/G beta1 protein interaction incubated for 5 mins in presence of coelenterazine by BRET assay
Measurement: EC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: HEGCULOVFJZZOY-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.38, ALogP 2.58, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: MYKDWIOWOIEEAN-XWMFPNEASA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q02248
Assay: Binding affinity to mouse GST tagged beta catenin (133 to 665 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 1 hr
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 2388.76
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2cnccn2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: VJUHWPQSRGJLDK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 511.59, ALogP 6.4, HBA 7, HBD 2, PSA 100.86, QED 0.28
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(CC2CN(CCc3nc4ccccc4[nH]3)C2)c1
InChIKey: PVGZGVLLHRSLEX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 49260 nM (pChEMBL 4.309999942779541)
Descriptors: MW 433.49, ALogP 2.4, HBA 6, HBD 2, PSA 91.73, QED 0.45
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccccc23)CN1
InChIKey: BOTOWVVPMRWZOP-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.87, ALogP 3.59, HBA 5, HBD 1, PSA 63.46, QED 0.76
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)cc1C#N
InChIKey: GNJXDCIDKCOMEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ATP depletion using lipid substrate after 40 mins by Kinase-Glo luminescent assay
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.45, ALogP 2.32, HBA 8, HBD 1, PSA 96.19, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HLCPVJHXAQHGLG-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.5, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
InChIKey: ZLXUXNOXPKFKQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 592.7, ALogP 5.64, HBA 7, HBD 3, PSA 125.66, QED 0.24
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CCNC3=O)c1
InChIKey: DCVQXQUORFSGCT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 265.31, ALogP 2.84, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
InChIKey: UTRTZBSUZOWVCN-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 724.95, ALogP 5.44, HBA 11, HBD 1, PSA 123.57, QED 0.19
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)Cc2ccc(F)cc2)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: UWWQLMMLWVZTID-GODNLRAWSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1817.15
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: XPPGEOUCUMGOGK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 568.42, ALogP 3.81, HBA 8, HBD 6, PSA 191.2, QED 0.17
Compound (SMILES): CC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CCS1(=O)=O
InChIKey: PZNOTHUZGPKYEZ-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.51, ALogP 4, HBA 3, HBD 2, PSA 93.02, QED 0.7
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2c(c1)SCC(=O)N2)NCCCc1ccccc1
InChIKey: BDUUXKXXLXWNKF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.54, ALogP 2.64, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): O=C(c1ccc(N2CCOCC2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: NOAFCUKFIZMWIM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.47, ALogP 2.96, HBA 5, HBD 1, PSA 70.08, QED 0.81
Compound (SMILES): O=C(Nc1nc2nc(-c3ccccc3)ccn2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: GYDBTVAHWLHHOI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.33, ALogP 2.95, HBA 7, HBD 1, PSA 115.32, QED 0.44
Compound (SMILES): COc1cccc2c1OC(C(=O)N1CCC(Cn3ccnc3C(C)C)CC1)C2
InChIKey: RQGZPOYCJUXATQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 383.49, ALogP 3.26, HBA 5, HBD 0, PSA 56.59, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: IBXVTWGJXYTFQY-LICLKQGHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.31, ALogP 2.38, HBA 6, HBD 1, PSA 103.06, QED 0.5
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3cccc(F)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: XSDQINDHZLEQOO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.4, ALogP 5.29, HBA 5, HBD 1, PSA 56.51, QED 0.41
Compound (SMILES): CC(C)(CC(=O)O)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: WGVSTJVCGGERPS-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.36, ALogP 2.75, HBA 6, HBD 2, PSA 100.89, QED 0.74
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc3scnc3c2)cc1
InChIKey: XSTFEUPHISFWMN-GWYNGDBJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.01, ALogP 8.83, HBA 3, HBD 1, PSA 50.19, QED 0.2
Compound (SMILES): O=C(/C=C/c1cccn(CCc2ccc3ccccc3c2)c1=O)NO
InChIKey: XQXZIMLBLPDARP-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using RHKK(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 153.91 nM (pChEMBL 6.809999942779541)
Descriptors: MW 334.38, ALogP 2.76, HBA 4, HBD 2, PSA 71.33, QED 0.43
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=O)O)cc3)n2C)c(F)c1F
InChIKey: LYLMQABHENFUQX-LHEBDHONSA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 450.46, ALogP 2.42, HBA 5, HBD 3, PSA 114.62, QED 0.48
Compound (SMILES): Cc1[nH]cnc1-c1nc2cnccn2c1NCc1ccc(C#N)cc1
InChIKey: XBLMXAUFJWZGNZ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 98420 nM (pChEMBL 4.010000228881836)
Descriptors: MW 329.37, ALogP 2.91, HBA 6, HBD 2, PSA 94.69, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(=O)N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XYOIZOYTIOMCHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 536.3, ALogP 5.74, HBA 4, HBD 4, PSA 111.69, QED 0.32
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccc(Br)cc3)n12)c1ccc(Br)cc1
InChIKey: IISVBSQYRKQHOU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.25, ALogP 5.96, HBA 6, HBD 0, PSA 47.26, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: GPYRZNGVDANAMS-DKSOTBSCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 761.99, ALogP 3.41, HBA 9, HBD 4, PSA 158.47, QED 0.14
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: WNELHBSRIMRZIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.86, ALogP 4.07, HBA 4, HBD 4, PSA 111.69, QED 0.47
Compound (SMILES): CC(C)(O)c1ccccc1Oc1ccc(NC(=O)Cc2ccccc2Cl)cc1S(N)(=O)=O
InChIKey: XUYWLNASVXFIEG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.97, ALogP 4.19, HBA 5, HBD 3, PSA 118.72, QED 0.47
Compound (SMILES): Cc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: QQEKZPNWONPEHM-ZMKKGPNFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 362.45, ALogP 1.83, HBA 6, HBD 3, PSA 79.15, QED 0.76
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1C1CCCCC1
InChIKey: ARZUMHIABDHPTN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 396.26, ALogP 4.28, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): Cl.Cn1ncc(-c2ccncc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIKey: ZSPWHNPTPNTYLZ-LZAGWAHOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 461.57, ALogP 4.23, HBA 6, HBD 2, PSA 71.84, QED 0.47
Compound (SMILES): O=S(=O)(NCCOCCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIKey: GBKGULXIWJLHIZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 447.56, ALogP 4.22, HBA 5, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2cccs2)S1(=O)=O
InChIKey: ZEJXILZKNWYIPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 2.06, HBA 4, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(O)c2)cc1
InChIKey: WQJDLXODDONTGE-MDWZMJQESA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.45, ALogP 3.32, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: HJELXCSMOYVALE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 449.96, ALogP 6.15, HBA 4, HBD 2, PSA 67.16, QED 0.37
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3ccc(-c4ccccc4C(N)=O)cc3c2=O)c1
InChIKey: UQTCIGRTDYHCQD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.48, ALogP 3.42, HBA 6, HBD 1, PSA 96.44, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: WTGSPWFNBNZLCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.5, ALogP 4.99, HBA 4, HBD 3, PSA 85.94, QED 0.44
Compound (SMILES): Cc1cccc(C)c1-c1c2c(nc3c1c(C#N)cn3Cc1ccccc1)CC(C)(C)CC2=O
InChIKey: QXFLFRQHBJXMQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 433.56, ALogP 6.4, HBA 4, HBD 0, PSA 58.68, QED 0.38
Compound (SMILES): NCc1ccc(-c2cccc(C(N)=S)c2)cc1
InChIKey: LMLPNLGIQLEEJX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.35, ALogP 2.45, HBA 2, HBD 2, PSA 52.04, QED 0.81
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: XQXLIZUFYLRIQF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 468.04, ALogP 5.86, HBA 3, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(N3CCNCC3)s2)cc1
InChIKey: SUIVNFIHYOTMTD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal His6 tagged Srt A using Abz-Leu-Pro-Glu-Thr-Gly-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.43, ALogP 2.15, HBA 8, HBD 1, PSA 84.19, QED 0.51
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Br)c3)c(=O)n2n1
InChIKey: AEHODMQBMLUHNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 360.21, ALogP 2.23, HBA 5, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): C=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccccc2)c1
InChIKey: NSKRGXNUWPMSGB-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.4, ALogP 3.49, HBA 2, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): NC(=S)c1cccc(-c2c[nH]c3cc(N)ccc23)c1
InChIKey: GLKKBFXYLNWEQS-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 4.699999809265137)
Descriptors: MW 267.36, ALogP 3.05, HBA 2, HBD 3, PSA 67.83, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AJZOKWTYXVXPCJ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 507.99, ALogP 1.38, HBA 9, HBD 1, PSA 125.67, QED 0.44
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(Cc4cccnc4)C3)cc2OC)cc1
InChIKey: PWPJBTKTJYJONM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.51, ALogP 4.83, HBA 4, HBD 0, PSA 34.59, QED 0.55
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: XLJGLKFOOZEQKH-WBVHZDCISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 408.86, ALogP 2.25, HBA 5, HBD 1, PSA 106.77, QED 0.78
Compound (SMILES): CN(C)c1ccc(NC(=S)N2CCc3c(c(COc4cc(F)cc(F)c4)nn3C)C2)cc1
InChIKey: IKWLOHGCSBHLAL-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.55, ALogP 4.1, HBA 5, HBD 1, PSA 45.56, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)F)c1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIKey: AQLMPGDXPHSUEC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 465.48, ALogP 5.25, HBA 6, HBD 2, PSA 76.26, QED 0.39
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIKey: PUNJQTISEGWDHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 546.12, ALogP 6.12, HBA 7, HBD 3, PSA 96.76, QED 0.23
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: MZWSNHXLAFIRCI-MZKZWTLCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 599.64, ALogP 2.03, HBA 8, HBD 6, PSA 215.33, QED 0.05
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: XOVCQLITIBRPQB-ZBCYONBYSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.76, ALogP 1.76, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1
InChIKey: XUMFZHDTWDHUIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.62, ALogP 4.76, HBA 5, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CCCOc1cccc([C@@H](CCO)NC(=O)c2ccc(-c3ccncc3F)cc2)c1
InChIKey: GJTKLPKXONYFLD-HSZRJFAPSA-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.47, ALogP 4.53, HBA 4, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MBYXYGMHIWYODN-HSSWSOOJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1715.99
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(-c4cccc(C(=O)NCCO)c4)nn23)c1
InChIKey: LDVGSMDCOLFIJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.44, ALogP 2.99, HBA 6, HBD 2, PSA 96.59, QED 0.49
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(C)nc4OC)cc3s1)CCNC2
InChIKey: OWRCPUUBDIYQGC-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 537.71, ALogP 4.61, HBA 9, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: SJMYTJCSQPPALD-JFILWDMUSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1847.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: FUFDIYJXRSEIDD-AKGHTDQDSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 821.89, ALogP -4.2, HBA 11, HBD 11, PSA 351.72, QED 0.06
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)N[C@@H](CCCC[C@H](N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: JNGPGVIKUSSTRX-JSJKOJLKSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at GFP-tagged neuropeptide Y4R (unknown origin) expressed in HEK293T cells assessed as beta-arrestin2 recruitment measured after 60 mins by H33342 staining-based imaging method
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 2344.85
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)N(C)C)c1OC
InChIKey: ADYXOSVZNXBMHU-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.49, ALogP 3.48, HBA 7, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5ccc(O)c(F)c5)ccc34)cc2)CC1
InChIKey: FNLATARXOOUZRT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.52, ALogP 4.67, HBA 5, HBD 2, PSA 68.28, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3cc(C(F)(F)CC(C)C)on3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: WDYGVPYKCQLXIR-LMOVPXPDSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 550, ALogP 7.28, HBA 6, HBD 2, PSA 118.46, QED 0.24
Compound (SMILES): Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cn3)CC2)cc1
InChIKey: BLMUCJBVVUARNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.93, ALogP 4.57, HBA 4, HBD 0, PSA 19.37, QED 0.54
Compound (SMILES): CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: KSULIUAOMXPISB-RPKMEZRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 392.42, ALogP -2.03, HBA 12, HBD 4, PSA 188.7, QED 0.41
Compound (SMILES): C[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C(=O)NC3(c4nc(C5CCC5)no4)CC3)n21
InChIKey: VATLFUUMDRXLTK-GDLZYMKVSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Affinity Phenotypic Cellular interaction (ELISA (inhibition of staphylococcal enterotoxin B-induced production of IL2 in human whole blood)) EUB0000549a ITGAL
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.48, ALogP 5.77, HBA 8, HBD 1, PSA 129.94, QED 0.28
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)CCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MQDLMPVZWKXFOG-NYZPMSFKSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 8246 nM (pChEMBL 5.079999923706055)
Descriptors: MW 771.92, ALogP 2.18, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1CCCC2
InChIKey: OOQPNFBIZRMPLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 545.71, ALogP 5.12, HBA 8, HBD 1, PSA 108.21, QED 0.44
Compound (SMILES): CC[C@@](O)(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@](O)(CC)c3ccccc3)s2)s1)c1ccccc1
InChIKey: OLJCRCQTPILEMB-NSOVKSMOSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 10 mM glutamine as substrate preincubated for 60 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 580.74, ALogP 4.43, HBA 10, HBD 4, PSA 150.22, QED 0.17
Compound (SMILES): CC(C)N(C)c1sc(C(=O)c2ccc(Cl)s2)c(N)c1C#N
InChIKey: KJUXCPATXYAYEJ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.87, ALogP 3.99, HBA 6, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): CC(=O)O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1
InChIKey: GZTCTVFBVJLJOM-XFULWGLBSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 3156 nM (pChEMBL 5.5)
Descriptors: MW 405.47, ALogP 2.06, HBA 10, HBD 3, PSA 125.6, QED 0.56
Compound (SMILES): O=C1Cc2cc(C3CCCCC3)ccc2N1
InChIKey: GAMOWVPYWCFRMK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 215.3, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: PRPVVMSCQSOWKN-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1652.88
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)CCc1ccccc1
InChIKey: VQZWQYMHZNOULD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 441.57, ALogP 4.7, HBA 4, HBD 2, PSA 83.47, QED 0.45
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(N)=O)C(C)C
InChIKey: MJQQGUJPWJCFMO-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 904.04, ALogP -2.11, HBA 12, HBD 13, PSA 351.97, QED 0.03
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)n1
InChIKey: COTBDKMEUUNJTI-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 494.36, ALogP 4.16, HBA 6, HBD 3, PSA 130.15, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CNC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LWWPKPKZKOBKFV-KSIMUTONSA-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 1702.92
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: JODRMJIXTADIJA-CVEARBPZSA-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 524.72, ALogP 4.59, HBA 9, HBD 3, PSA 93.1, QED 0.28
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(Br)c3c(N)ncnc32)CC1
InChIKey: QSWMNWOCZWNPPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 103.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 365.24, ALogP 1.6, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNC(=O)c4cscn4)ccc23)c1
InChIKey: HQBMJNLOICTPBV-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 502.59, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.3
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C(C)C)n1
InChIKey: LMZZGXSPMCYLBK-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 397.4, ALogP 2.8, HBA 5, HBD 1, PSA 83.88, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: UOUHOXFDGOKEPE-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.54, ALogP 3.8, HBA 9, HBD 2, PSA 110.51, QED 0.34
Compound (SMILES): COc1cccc2c1C/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: KNPURFXHSZQWKG-SDNWHVSQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.81