lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C1=O
InChIKey: GMCYKRAENFSUDV-OBIDADJKSA-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 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 2473.89
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YTTWPPLDZWHPEK-GPUFHDCUSA-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 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 2867.52
Compound (SMILES): Cc1cc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccc1Cl
InChIKey: LRGIFVDEYMWDOX-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 397.91, ALogP 3.97, HBA 3, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2c[nH]c3ccccc23)n1
InChIKey: OUJKCFKEJCWODX-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.48, ALogP 2.9, HBA 9, HBD 1, PSA 108.96, QED 0.23
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)c6ccco6)CC5)ccn4)[nH]c3c2)n1
InChIKey: BAMAXUDKVIPBAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 484.52, ALogP 3.61, HBA 9, HBD 2, PSA 129.21, QED 0.37
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CEXMYJQJUQAYBU-YGXYVKPBSA-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 823.26, ALogP 11.89, HBA 5, HBD 3, PSA 121.8, QED 0.06
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)cc1OC
InChIKey: QOLRYLKVWHEKHL-VXLYETTFSA-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 360.37, ALogP 2.19, HBA 7, HBD 2, PSA 98.61, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1c(C)cccc1Cl
InChIKey: CLSGGSAGLNZLNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.12, ALogP 6.38, HBA 8, HBD 3, PSA 94.65, QED 0.19
Compound (SMILES): Cc1cc(-c2ccccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: MWANLGMUCLJUNG-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 385.42, ALogP 2.82, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](OCCCCCCCCCCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JPXUVLZBVASKLP-QMCAAQAGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using TBC as substrate by spectrophotometric method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.52, ALogP 1.58, HBA 8, HBD 6, PSA 139.84, QED 0.26
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccoc4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: UEMUOVAYMDAREG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 501.56, ALogP 4.94, HBA 6, HBD 1, PSA 80.69, QED 0.39
Compound (SMILES): O=C(CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCOCC1
InChIKey: PFXOFOYLSMZKNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 614.56, ALogP 5.48, HBA 5, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: CUAMUUBGLLLICA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 548.9, ALogP 6, HBA 5, HBD 1, PSA 57.95, QED 0.41
Compound (SMILES): Oc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1
InChIKey: QPDSYUCCOUVJKY-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 4.36, HBA 8, HBD 2, PSA 101.89, QED 0.38
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(C(F)(F)F)n3)cc21
InChIKey: MNKQUDROCZIINF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.33, ALogP 3.21, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1ccc(S(=O)(=O)NC2CCCC2)cc1
InChIKey: YYXBTYMSFKYAHY-PTGBLXJZSA-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 447.94, ALogP 3.35, HBA 5, HBD 3, PSA 107.86, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl
InChIKey: BCRFVRPKKNTFOK-XRKMDJMPSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.47, ALogP 5.93, HBA 3, HBD 1, PSA 26.71, QED 0.42
Compound (SMILES): CCC1=C(C(=O)Nc2ccccc2C)C(c2ccco2)C2=C(CCCC2=O)N1
InChIKey: GTZSWMVIYDOMPW-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 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.46, ALogP 4.58, HBA 4, HBD 2, PSA 71.34, QED 0.82
Compound (SMILES): COc1ccc(F)c(CCCNC(C)=O)c1
InChIKey: TUFWTDRBKYRKOH-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 225.26, ALogP 1.9, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIKey: YEKBDEKDNHIITG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.35, ALogP 4.16, HBA 6, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: LERLZACAVSWHNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4601 nM (pChEMBL 5.340000152587891)
Descriptors: MW 570.98, ALogP 4.85, HBA 5, HBD 4, PSA 139.62, QED 0.27
Compound (SMILES): N#CN1C[C@H]2OCCN(c3ncc(-c4ccccc4)s3)[C@H]2C1
InChIKey: BXVKKUUGHSZIEN-UONOGXRCSA-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 312.4, ALogP 2.18, HBA 6, HBD 0, PSA 52.39, QED 0.8
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc21
InChIKey: GVIUFNMEIARVCL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 450.36, ALogP 4.44, HBA 4, HBD 1, PSA 68.17, QED 0.6
Compound (SMILES): Cl.NCc1cc(N2CC[C@@H](C(=O)Nc3ccccc3)C2)ncn1
InChIKey: FJCPHLZNGGTPMC-UTONKHPSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 297.36, ALogP 1.4, HBA 5, HBD 2, PSA 84.14, QED 0.89
Compound (SMILES): CCc1c(OC)cc(OC)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c1O
InChIKey: KHQMQWXGMJHNEF-CMDGGOBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 396.49, ALogP 3.28, HBA 6, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CN(O)C(=O)CS(=O)(=O)C(c1cc(F)cc(F)c1)P(=O)(O)O
InChIKey: UUQUCESUGTXANS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 359.24, ALogP 0.4, HBA 5, HBD 3, PSA 132.21, QED 0.39
Compound (SMILES): CC(C)N(C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: GIXLVTUBSUQEPQ-NXUCFJMCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.74, ALogP 6.99, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): COc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1
InChIKey: TWJBQSQYRKBGKH-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 456.5, ALogP 4.19, HBA 6, HBD 2, PSA 106.34, QED 0.41
Compound (SMILES): C[C@H]1O[C@]2(OCc3ccc(Cc4cc5ccccc5s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DABMMHZNLLRVFF-IGLWBYBESA-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 398.48, ALogP 2.68, HBA 6, HBD 3, PSA 79.15, QED 0.62
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3c[nH]nc3C3CC3)c2)ccc1C(N)=O
InChIKey: LPLVTTVTTDMYHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.43, ALogP 3.9, HBA 4, HBD 2, PSA 93.89, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: ZTGJBAQOHODMQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4545.1 nM (pChEMBL 5.340000152587891)
Descriptors: MW 540.95, ALogP 4.62, HBA 4, HBD 4, PSA 130.39, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3c2CCN(c2ccccn2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: XUGFFBUNSGUECZ-SJORKVTESA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.01, ALogP 3.81, HBA 8, HBD 0, PSA 83.28, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: OZXNCPIIHNPKGZ-NTQIJXRISA-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 6.300000190734863)
Descriptors: MW 2091.37
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MAXHHSZPYOKWRF-LMILHEAUSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1486.7
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cn3)CC2)cc1
InChIKey: HHVQGHMBHYXHGF-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.87, ALogP 4.02, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): Cn1cc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)cn1
InChIKey: ZOUZSCAGUSQIPB-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.88, ALogP 2.69, HBA 6, HBD 2, PSA 116.31, QED 0.64
Compound (SMILES): CNC(=O)C[C@H]1COc2ccc(Cl)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NKLKXXWOFGFVKN-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: OAIYZWZQCIKJJL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 448.53, ALogP 4.57, HBA 8, HBD 2, PSA 89.19, QED 0.46
Compound (SMILES): N#CSCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: OPCHTOQCODVINP-ZETCQYMHSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Activation of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 242.26, ALogP -0.41, HBA 6, HBD 1, PSA 96.26, QED 0.4
Compound (SMILES): CN(C)c1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: QOFHOHUYZNUWFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 315.33, ALogP 3.17, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: NZBKGAZTTNTBNS-AAFJRVKMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2684.09
Compound (SMILES): CCOc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIKey: ULGCVYSDNLVJCO-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 459.53, ALogP 4.71, HBA 7, HBD 2, PSA 85.49, QED 0.41
Compound (SMILES): COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]5COC(=O)N52)nn1)O[C@@H]4COC)O[C@@H]3COC
InChIKey: OBNMSNMQUVWJKQ-SOZWFYNMSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean Lysosomal alpha-mannosidase assessed as residual hydrolytic activity after 10 to 30 mins by spectrophotometric analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1782.93
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)c2C1c1ccc(Br)cc1
InChIKey: LTOJHFNUOUMXTK-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Competitive inhibition of Mycobacterium tuberculosis PTPB using varying levels of pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins by Lineweaver-burk plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 816.62, ALogP 2.57, HBA 18, HBD 0, PSA 215.56, QED 0.2
Compound (SMILES): O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)=C/C(=N/O)c2ccccc21
InChIKey: WNDDIDDKCFYKOG-WEHFJGPMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 429.45, ALogP 3.92, HBA 5, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(=O)(=O)CC#N
InChIKey: WIJAMXYTZQEDNZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 530.65, ALogP 2.91, HBA 9, HBD 2, PSA 134.01, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCC(C)N(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: NBXQTALFONQFNY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 687.67, ALogP 8.73, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21
InChIKey: GHRNSZVMIARHIS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant N-terminal human GST-tagged CK1delta (1 to 294 residues) expressed in Escherichia coli using RKKKAEpSVASLTSQCSYSS peptide as substrate after 3 hrs by kinase-glo luminescent assay relative to control
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 447.51, ALogP 4.4, HBA 7, HBD 2, PSA 70.9, QED 0.51
Compound (SMILES): CCCCc1sc(NC(=O)c2cc(O)c(O)c(O)c2)nc1-c1ccc(O)cc1
InChIKey: YVXOGXMXIINHDS-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 400.46, ALogP 4.23, HBA 7, HBD 5, PSA 122.91, QED 0.39
Compound (SMILES): c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)s2)cc1
InChIKey: KGTBZAHAQJXKQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.47, ALogP 5.23, HBA 2, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(N2CCC2)c1
InChIKey: PWXCXIZQXBYLCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 301.78, ALogP 4.19, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(COc1cccc(F)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: GXTLHQJZSRZNSD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.36, ALogP 2.46, HBA 5, HBD 0, PSA 75.92, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)NCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: OFPZHXYUPDUZJX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 488.74, ALogP 7.41, HBA 3, HBD 2, PSA 41.13, QED 0.39
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIKey: AFQRCYMVRHWZKV-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 495.67, ALogP 6.57, HBA 4, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: FYHOSCUNTXUTGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: GWBXKJNOYLYZOV-HQACUZFESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 814.93, ALogP 6.55, HBA 11, HBD 1, PSA 163.84, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc23)cc1
InChIKey: GWGHXMQAORFPHV-MHZLTWQESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 573.63, ALogP 4.72, HBA 6, HBD 4, PSA 149.03, QED 0.18
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN4CCC[C@H]4C3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: KFIRCJNMWFJRFZ-FUHWJXTLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35343
Assay: Inhibition of CXCR2-mediated chemotaxis in mouse BAF3 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 478.55, ALogP 3.12, HBA 8, HBD 3, PSA 115.12, QED 0.35
Compound (SMILES): Nc1ncc2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
InChIKey: XEFUAFFWLATQFJ-PGLZXATESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): Cn1ccc(CC(=O)Nc2nnc([C@H]3CC4(C[C@H](c5nnc(NC(=O)Cc6ccn(C)n6)s5)C4)C3)s2)n1
InChIKey: GFQQMSSEDOSDLD-QIPPXTIRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of kidney-type glutaminase in human BT20 cells assessed as reduction in glutamate level
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 538.66, ALogP 2.66, HBA 12, HBD 2, PSA 145.4, QED 0.35
Compound (SMILES): CC(C)c1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc6ccccc6c5)ccc4ncc32)cc1
InChIKey: NWBFYPBFKGOISO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.57, ALogP 6.28, HBA 5, HBD 0, PSA 52.71, QED 0.31
Compound (SMILES): CCCc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: FENMZFYLMVWDNW-FYZYNONXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 473.5, ALogP 5.32, HBA 5, HBD 2, PSA 101.26, QED 0.36
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2ccc3c(c[nH]c3c2)C[C@@H]1C(N)=O
InChIKey: JUNGKGJDCQRHIE-BNAYGLTLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.06
Compound (SMILES): CC(Nc1nc(-c2cn[nH]c2)nc2cnccc12)c1ccncc1
InChIKey: IMKBLHYHDBBTHT-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 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.36, ALogP 2.98, HBA 6, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)O1
InChIKey: KSBHDSLUZJLXIN-SHQCIBLASA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 544.44, ALogP 5.9, HBA 7, HBD 0, PSA 77.31, QED 0.27
Compound (SMILES): COCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3cccc(C)c3)c2=O)ccc1Oc1ccccc1
InChIKey: LOZIUHXFXSUJNZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Agonist activity at TrkC (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NT-3 by fluorescence complementation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.47, ALogP 2.8, HBA 8, HBD 1, PSA 104.55, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccc(C(F)(F)F)nc2)C1
InChIKey: CKVJRBWAZAEHCJ-NSHDSACASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 452.79, ALogP 5.17, HBA 3, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Cc1ccccc1)C2
InChIKey: XGDIGSNHWYYHEI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.64, ALogP 3.02, HBA 5, HBD 2, PSA 72.88, QED 0.54
Compound (SMILES): Cc1cccc(N2C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c3ccccc3)c3ccc(OCc4ccccc4)cc3)C2=O)c1
InChIKey: KBRKSQVGIDXDDI-IZBQCXFTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-Arg-Ser-(3-NO2)-Tyr-NH2 FRET substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 803.96, ALogP 2.94, HBA 8, HBD 8, PSA 233.86, QED 0.03
Compound (SMILES): O=c1/c(=C\c2ccccc2)sc2n1CN(c1ccc(Cl)cc1)CN=2
InChIKey: USGWQXMAFLESPV-MHWRWJLKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.85, ALogP 2.45, HBA 5, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): Cc1cncc(-c2ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc2)c1
InChIKey: HPKYQRCMSDJWSC-KRWDZBQOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.51, ALogP 1.74, HBA 6, HBD 2, PSA 143.01, QED 0.66
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(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)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: HGIKFFRIFIJEOP-QGTHZGRZSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1665.93
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
InChIKey: SJWAUHLMGUQYQV-QFEZKATASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 514.63, ALogP 5.64, HBA 5, HBD 2, PSA 82.63, QED 0.23
Compound (SMILES): Cc1cccc(C)c1CN1CCn2cc(O)c(=O)cc2C1
InChIKey: GWTMJCHZXCUDBM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 284.36, ALogP 2.19, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): CSc1ccc(-c2ccc(OCCCN(C)C)nc2)cc1NC(=O)c1coc(N)n1
InChIKey: VIPJOLFTDKKAIY-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.53, ALogP 3.62, HBA 8, HBD 2, PSA 106.51, QED 0.39
Compound (SMILES): O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccc3ccccc3c2)c1)c1ccc2ccccc2c1
InChIKey: XDXJWAMCSRWLRS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.64, ALogP 4.95, HBA 4, HBD 2, PSA 92.34, QED 0.31
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5cnc(C(F)(F)F)c5)cc4)c12)COC3
InChIKey: KUEFKTFYFLUYSH-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 443.39, ALogP 2.89, HBA 8, HBD 2, PSA 112.88, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(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: YYFPFYWIYOSTNE-KFUKBRNJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1833.14
Compound (SMILES): Cc1ccc(SCC(=O)c2ccc3c(c2)CC(=O)N3)cc1
InChIKey: RXONTIZYFOQKAA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.38, ALogP 3.46, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5ccc(C(C)(C)O)cc5)ccc34)cc2)CC1
InChIKey: HXMIEWDOMXQPLT-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.61, ALogP 5.05, HBA 5, HBD 2, PSA 68.28, QED 0.44
Compound (SMILES): CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: PIOIVHHIGWTEJQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 441.58, ALogP 2.54, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: ZBMDGMBUFWWBON-FXBPSFAMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 691.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.43, ALogP 1.06, HBA 7, HBD 2, PSA 131.16, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4Cl)c3=O)noc1-2
InChIKey: VGMQHVACOXUHKM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 478.94, ALogP 4.54, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): N#CN1CCO[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: GLQKDWBDJVFWIZ-LBPRGKRZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 314.37, ALogP 1.93, HBA 6, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): CC(=O)N[C@H](CCC(=O)O)C(=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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(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: MTFQRJOHSPKHLF-FGKKXSKESA-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 1821.01
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]1)cn2C
InChIKey: MKBYKQXRYXKSPV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 700.58
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: LILPPUUNIBJURI-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.58, ALogP 3.28, HBA 5, HBD 3, PSA 117.26, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(Cl)c1
InChIKey: KHSRAZBNBUGMTN-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 444.7, ALogP 6.52, HBA 3, HBD 1, PSA 59.3, QED 0.36
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(O)ncnc21)S(=O)(=O)c1ccc(N)cc1
InChIKey: WFXPMTNHRFIZGP-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 567.67, ALogP 1.55, HBA 10, HBD 4, PSA 176.56, QED 0.18
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: BUOKPUIUIDQFFG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: D3Z7P3
Assay: Inhibition of mouse kidney glutaminase assessed as ammonia formation at 0.1 uM using glutamine as substrate by Nessler's reagent based assay relative to control
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.61, ALogP 4.37, HBA 10, HBD 2, PSA 135.12, QED 0.29