lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1sc2ncnc(N[C@H](C(=O)O)c3ccccc3)c2c1-c1cccc(O)c1
InChIKey: MCPILVZLIYPWER-IBGZPJMESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 405.48, ALogP 4.86, HBA 6, HBD 3, PSA 95.34, QED 0.42
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@@H](C(=O)N(C)C[C@@H](C)O)CC3)ccc2n1
InChIKey: ZDDLSRWPBUYEJY-LFGUQSLTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543.63, ALogP 5.83, HBA 6, HBD 3, PSA 104.37, QED 0.32
Compound (SMILES): O=C1C=C(c2cccc(Cl)c2)S(=O)(=O)c2c1ccc1ccccc21
InChIKey: MPLMSQAXEVRMQO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 250.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.81, ALogP 4.5, HBA 3, HBD 0, PSA 51.21, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CC2CCCN2c2ccccc21
InChIKey: ZXLZBQYFIVJNCS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.84, ALogP 4.37, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NTLOGBPJYSVSDS-SFEGNYSDSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1602.78
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: QXPXETJODPRMBJ-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 526.48, ALogP 7.81, HBA 3, HBD 1, PSA 32.7, QED 0.34
Compound (SMILES): NC[C@H](Oc1noc2ncc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: VGOVVJRVKIMXAH-SFHVURJKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells assessed as decrease in sodium current amplitude at -120 mV holding potential by Qpatch assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 365.82, ALogP 4.62, HBA 5, HBD 1, PSA 74.17, QED 0.56
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](CCSC)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: VXFKYPADRIVDCK-GLKFRPCRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2612.09
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@H]4C)cc(C(F)(F)F)c2)cn1
InChIKey: CMJJZRAAQMUAFH-MRXNPFEDSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human recombinant GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus infected Sf9 insect cells using fluorescein-poly GAT as substrate preincubated for 1 hr measured after 1 hr in presence of ATP by TR-FRET LanthaScreen assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 492.51, ALogP 5.37, HBA 6, HBD 1, PSA 75.94, QED 0.41
Compound (SMILES): O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1
InChIKey: PSTVSHJRDIVFDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.82, ALogP 5.06, HBA 5, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UPAOFJQATTTYHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 433.43, ALogP 3.9, HBA 4, HBD 1, PSA 57.8, QED 0.64
Compound (SMILES): Cc1cnccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1.Cl.Cl.Cl
InChIKey: VTHDMZORTAWWQZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CQPBYZABXGBFMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 272.13, ALogP 2.65, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): COc1c(OCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: QHLZYKWHQKCZMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.62, ALogP 6.77, HBA 7, HBD 2, PSA 115.43, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2cc(Cl)cc(Cl)c2)nn1)C(=O)NO
InChIKey: ASCRRSJQKLBISO-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 415.28, ALogP 2.29, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: QMUDCQURKPLTOU-ZDUSSCGKSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 419.48, ALogP 2.5, HBA 7, HBD 3, PSA 119.83, QED 0.56
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: WSJZOIBPXUKCAM-ZZPQTYKZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 2796.19
Compound (SMILES): Cc1cc(C)n(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1
InChIKey: BEGHWUKMCHEBGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.95, ALogP 3.04, HBA 7, HBD 2, PSA 109.46, QED 0.54
Compound (SMILES): C#CCN(C)Cc1ccc(OC)cc1
InChIKey: RXBHBEQTQDMBRF-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 189.26, ALogP 1.76, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COCC(=O)N1CCC(n2cc(-c3ccc4nc(C)nc(N[C@H](C)c5cccc(C)c5)c4c3)cn2)CC1
InChIKey: QYCJYAAOSDNVOG-HXUWFJFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.63, ALogP 5.09, HBA 7, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): Nc1nc(N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DHSFMYUYIXNXST-QTMKEUKHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 597.63, ALogP 2.62, HBA 13, HBD 5, PSA 182.39, QED 0.11
Compound (SMILES): COc1cc(C(=O)/C=C/c2cccc(C#N)c2)ccc1O
InChIKey: UNFZLFQCAULYQR-FNORWQNLSA-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 279.3, ALogP 3.17, HBA 4, HBD 1, PSA 70.32, QED 0.69
Compound (SMILES): O=C(c1cc(-c2cn[nH]c2)on1)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: NOQWHMKAQIBTLR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.38, ALogP 3.3, HBA 4, HBD 1, PSA 75.02, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: LJCSYHGNNIRDQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 429.46, ALogP 4.33, HBA 4, HBD 3, PSA 99.77, QED 0.44
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)c2)[nH]n1
InChIKey: UGDIHQXAVVTKRB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 389.29, ALogP 6.15, HBA 2, HBD 3, PSA 69.81, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCKWYZXHBHFLCF-GQPOTCEVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1809.07
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)c(Cl)c5)cc4)c12)CCC3
InChIKey: IHGGFXZNPMGOLE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 485.9, ALogP 5.34, HBA 5, HBD 2, PSA 85.83, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccccc2OC)sc2c1CCC2
InChIKey: GJLLOKTZLWBJEY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 665.79, ALogP 5.07, HBA 12, HBD 2, PSA 142.9, QED 0.15
Compound (SMILES): Cl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: SNCMYAPQVGYWMK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.57, ALogP 4.03, HBA 6, HBD 2, PSA 112.49, QED 0.35
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cc(C(F)(F)F)ccc1F
InChIKey: ZIASABZDAQUPIP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.44, ALogP 4.38, HBA 7, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2cc(C)cs2)C2=C(CCCC2=O)N1
InChIKey: SLBBBNUHLZHFDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 392.52, ALogP 4.97, HBA 4, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1ccc(OC)c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1
InChIKey: MYGHNUSUMJTASI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.51, ALogP 5.15, HBA 6, HBD 1, PSA 83.82, QED 0.49
Compound (SMILES): Cc1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: SBRDJYAUKFAATI-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 595.67, ALogP 2.86, HBA 8, HBD 1, PSA 110.64, QED 0.34
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: WOVBXQJRJYJAKS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.52, ALogP 2.24, HBA 6, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: JKTZYEZYGYEPJJ-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 485.58, ALogP 3.24, HBA 5, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: RRADCKRAPUCGTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.41, ALogP 3.73, HBA 6, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
InChIKey: BXQQTWXKQSKEPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 549.09, ALogP 5.95, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@H](O)C[C@@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: GBADVZQQQTVIQG-GPWDMKRESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.56, ALogP 2.42, HBA 8, HBD 4, PSA 129.59, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: GZRMIZIFZPPLNT-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.44, ALogP 0.99, HBA 6, HBD 2, PSA 135.87, QED 0.53
Compound (SMILES): CC(C)(C)CN1C[C@@]2(CCC[C@H](C(C)(C)n3cnc4ccc(C#N)cc43)C2)OC1=O
InChIKey: UGSQLTIKNXWNRE-UUOWRZLLSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.55, ALogP 5.07, HBA 5, HBD 0, PSA 71.15, QED 0.71
Compound (SMILES): CCOC(=O)NCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: KJFZWWSSLZXEKE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.41, ALogP 3.18, HBA 7, HBD 2, PSA 123.46, QED 0.41
Compound (SMILES): CC(C)(O)CNC(=O)c1cnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)cn1
InChIKey: OXXLQHLOEYHHJQ-RTBURBONSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 assessed as maximum reduction in metabolite formation using coumarin based substrate by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 3, HBA 7, HBD 4, PSA 149.96, QED 0.35
Compound (SMILES): O=C(O)COc1ccc(NCc2cccc(-c3ccccc3F)c2)cc1F
InChIKey: BYJIABWRZGZTNI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.37, ALogP 4.71, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CO[C@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5CCOC5=O)c(C=O)nc43)ncc2C#N)C1
InChIKey: VBXRNJZMAMSALF-IBGZPJMESA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 505.54, ALogP 2.32, HBA 9, HBD 1, PSA 140.99, QED 0.59
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFUQTMNUQVFBBS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using S-2251 as substrate after 30 mins by spectrophotometric method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.36, ALogP 0.86, HBA 5, HBD 4, PSA 148.36, QED 0.28
Compound (SMILES): CC(=O)OCCCNc1nc2scnn2c(=O)c1[N+](=O)[O-]
InChIKey: YBPTVKILRZZXHQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human serum assessed as decrease in p-nitroaniline formation using Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by incubation with substrate for 15 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.3, ALogP 0.42, HBA 10, HBD 1, PSA 128.73, QED 0.35
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: VTCQBZIYGBVVGY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.26, ALogP 3.84, HBA 4, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: PMMQESBFNMBBAQ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 309.35, ALogP 2.91, HBA 4, HBD 1, PSA 82.85, QED 0.81
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: VIAPSSJSDLZQKT-ARBQSESJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 781.18, ALogP 10.72, HBA 5, HBD 3, PSA 121.8, QED 0.08
Compound (SMILES): Cc1n[nH]c2ccnc(NC3CCCC3)c12
InChIKey: BXNHVPQDNDHFLV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 216.29, ALogP 2.62, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1
InChIKey: YDMJAALVMGFGRY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.45, ALogP 2.39, HBA 6, HBD 3, PSA 96.17, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CC2(CCN(c3cn[nH]c(=O)c3Br)CC2)C1
InChIKey: PXOOHBWWMRGDPC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.32, ALogP 2.94, HBA 4, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CCCCCC[C@H](Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2s1)C(=O)O
InChIKey: GTNKAJJMCCFDIU-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.52, ALogP 6.92, HBA 6, HBD 2, PSA 96.36, QED 0.21
Compound (SMILES): C=C1[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIKey: BBRCVBOBMMKRHD-DLDQNYCJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 716.78, ALogP 5.19, HBA 12, HBD 0, PSA 165.64, QED 0.21
Compound (SMILES): Cc1ccccc1-c1cc(S(=O)(=O)c2ccc(CN)s2)ccc1S(C)(=O)=O.Cl
InChIKey: QWMSDBUUTFGFQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): COCCOc1ccc(-n2ccc3cnc(N)nc32)cc1C#CC(C)(O)c1nccs1
InChIKey: ORDBLPJBUGAXCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 25830 nM (pChEMBL 4.590000152587891)
Descriptors: MW 435.51, ALogP 2.74, HBA 9, HBD 2, PSA 108.31, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(Cl)cn1)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1
InChIKey: GWQUWSKOAWKSLX-ATZCPNFKSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.92, ALogP 0.48, HBA 12, HBD 3, PSA 181.36, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)oc2c1-c1[nH]ncc1CC2
InChIKey: MJUCYNLMQVTDBR-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 344.42, ALogP 1.53, HBA 5, HBD 2, PSA 83.39, QED 0.8
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(-c2ncccn2)cc1OCCO
InChIKey: MKIMHNDAGZDMKP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of radioligand from ETA receptor (unknown origin) expressed in fall armyworm sf9 cell membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.65, ALogP 5.41, HBA 8, HBD 2, PSA 119.87, QED 0.27
Compound (SMILES): Cc1occc1Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: PITKDMXZDPNNKA-YPKZDWGUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 458.48, ALogP -0.7, HBA 13, HBD 4, PSA 201.84, QED 0.36
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2nncn2c1)c1ccccc1
InChIKey: ISWSHCXREPELSB-IGTIAZLPSA-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 395.46, ALogP 5.2, HBA 4, HBD 1, PSA 67.49, QED 0.36
Compound (SMILES): Nc1n[nH]c(NCc2ccccc2Oc2ccc(F)cc2)n1
InChIKey: DLRRKOHEWCYTIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using luminogenic substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 89330 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.31, ALogP 2.93, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): N#CN1CC[C@@H](NC(=O)C2CCN(c3ccccc3)C2)C1
InChIKey: BOMGDTJZOJZGEN-ARLHGKGLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 284.36, ALogP 1.18, HBA 4, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCCN(C(=N)N)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TXERNKKKTGOZDD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.43, ALogP 1.34, HBA 5, HBD 3, PSA 94.16, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccccc1[N+](=O)[O-]
InChIKey: IUZRSKOVQGMPNP-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 35130 nM (pChEMBL 4.449999809265137)
Descriptors: MW 782.72, ALogP 1.72, HBA 20, HBD 0, PSA 258.7, QED 0.11
Compound (SMILES): CNC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(O)c(O)c12
InChIKey: IYAYUKJCMDLIJS-YCRPNKLZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.48, ALogP 3.98, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc(Br)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIKey: JZIOOTOUNCFCCO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 572.92, ALogP 6.48, HBA 6, HBD 3, PSA 102.08, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCCCC1)c(C)n2CCN1CCOCC1
InChIKey: XNXFTNJBLZCKMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.54, ALogP 2.85, HBA 5, HBD 0, PSA 46.94, QED 0.75
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C)cc34)CC2)CC1
InChIKey: MFZMHUAYPHJUBK-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.5, ALogP 3.05, HBA 6, HBD 1, PSA 70.59, QED 0.88
Compound (SMILES): O=C1c2ccccc2C(Cc2c(F)cncc2F)(Cc2c(F)cncc2F)c2ccccc21
InChIKey: MUMHZFHRQBJIKQ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of PBR receptor (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.42, ALogP 5.35, HBA 3, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AQZLIZLFNAGMHB-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 449.92, ALogP 2.15, HBA 6, HBD 2, PSA 108.3, QED 0.7
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccc(OC)cc2)cc1
InChIKey: OOQCXFVZIFIBJE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 569.12, ALogP 4.86, HBA 5, HBD 1, PSA 84.94, QED 0.28
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)cc1S[C@@H]1CCOC1
InChIKey: JMJCFZZKDPJJLV-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.59, ALogP 2.39, HBA 9, HBD 1, PSA 137.75, QED 0.57
Compound (SMILES): C#CCN(C)Cc1cccc([N+](=O)[O-])c1
InChIKey: MAOJREHWQKOLKO-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 394000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 204.23, ALogP 1.66, HBA 3, HBD 0, PSA 46.38, QED 0.43
Compound (SMILES): COc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2)cc1
InChIKey: UPMBLLCUBLPPBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 482.95, ALogP 4.59, HBA 6, HBD 2, PSA 102.32, QED 0.4
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: BHQDUYVBGREBCB-SAIUNTKASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using chromozyme PL as substrate by spectrophotometric method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 698.85, ALogP 2.98, HBA 7, HBD 7, PSA 217.56, QED 0.06
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cc1NS(C)(=O)=O
InChIKey: FCDMGOBKXHBOIU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.57, ALogP 2.49, HBA 8, HBD 2, PSA 126.41, QED 0.53
Compound (SMILES): COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIKey: ZHEACADVKZWGIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 4.57, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): COc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: CQDQDVPLHUBWGY-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 2.51, HBA 6, HBD 1, PSA 77.68, QED 0.77
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1)NCCc1ccc(F)cc1
InChIKey: LDUMORNZABUPQN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.48, ALogP 5.13, HBA 4, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)cnc3c2)c1
InChIKey: IRVIHSNOWWEOQC-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.39, ALogP 2.16, HBA 6, HBD 1, PSA 97.22, QED 0.73
Compound (SMILES): FCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: MWJUTKNBZURWNV-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL 43694 from human 5HT3R by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 4.41, HBA 5, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): CCOc1cccc(C(=O)NNS(=O)(=O)c2cc(OC)ccc2F)c1
InChIKey: SPTYDEORGQDHRP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.39, ALogP 1.86, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): CN1CCc2c(sc3ncnc(Nc4cccc(Cl)c4)c23)C1
InChIKey: CANBRIJKYJAQHI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 330.84, ALogP 4.08, HBA 5, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CCCCCCSc1nc(O)cc(C(=O)OC)n1
InChIKey: FWJIZYWDHQXSEN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 2.64, HBA 6, HBD 1, PSA 72.31, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc2c(N3CCNCC3)ccnc12
InChIKey: HBRVGLJWKOKNOR-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1540000 nM (pChEMBL 2.809999942779541)
Descriptors: MW 281.28, ALogP 2.66, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): COc1ccc(N(C)CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HNAJEKAVHQELJQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.5, ALogP 3.07, HBA 4, HBD 1, PSA 51.81, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)cc1
InChIKey: KMYVFWIRTGQKMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.24, ALogP 5.26, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): COc1cccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: RRIPFJLTJVBWAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): Cn1c(=O)n(C)c2cc(Nc3ncccc3C#N)ccc21
InChIKey: PLONIHFWCNPQPN-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement of Alexa Fluor 633 C5 maleimide-tagged BCOR from recombinant His-tagged human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by Fluorescence polarization assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 279.3, ALogP 1.89, HBA 6, HBD 1, PSA 75.64, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: WZDZUXUFHGWMFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 595.38, ALogP 3.54, HBA 12, HBD 2, PSA 168.45, QED 0.1
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(I)cc3)cc2)c1
InChIKey: TWKFJNSYUNFJRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 459.28, ALogP 5.18, HBA 3, HBD 2, PSA 58.56, QED 0.48