lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: LZGVOAILZGHGLD-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 355.48, ALogP 3.81, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C(F)(F)F)nccc12
InChIKey: IMCLQJYWHTYSBR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 266.22, ALogP 3.74, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): C[C@@H](C(=O)NC1Cc2ccccc2C1)c1ccccc1
InChIKey: PNYZYESHOBUXRB-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 265.36, ALogP 3.07, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C(Nc1ccc2scnc2c1)C12CC1CN(S(=O)(=O)c1ccc3c(c1)CCO3)C2
InChIKey: JMZLKFORVIWKIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 441.53, ALogP 2.88, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): CCCCN(CCCC)c1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: RWUAIBBERCZABS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.71, ALogP 6.55, HBA 7, HBD 1, PSA 81.51, QED 0.29
Compound (SMILES): CNC(=O)c1cc(COC(=O)c2ccc3c(c2)c(COc2ccc4[nH]ccc4c2)cn3S(C)(=O)=O)cc(=O)[nH]1
InChIKey: VJTGCTYUJTUPBS-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human recombinant SENP1 catalytic domain expressed in Escherichia coli BL21 (DE3) using SUMO1-AMC as substrate incubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 548.58, ALogP 2.91, HBA 8, HBD 3, PSA 152.35, QED 0.25
Compound (SMILES): [2H]C1([2H])CC[C@@]2(C([2H])([2H])Oc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: SCLLZBIBSFTLIN-FGLYWSJXSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2-c2ccccc2)ccn1
InChIKey: AWXGVFDBNXCKQV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 360.42, ALogP 3.99, HBA 4, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
InChIKey: QZVBCPBEJSYHNK-QFIPXVFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 503.01, ALogP 3.39, HBA 7, HBD 2, PSA 98.18, QED 0.4
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccncc3)n2)c1
InChIKey: NFRAVBDONJLUOT-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 432.57, ALogP 3.41, HBA 7, HBD 3, PSA 83.99, QED 0.45
Compound (SMILES): CC[C@H](C)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SYHNQEAAZWGLKW-JGNINCOKSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to C-terminal histidine tagged EED (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 15 mins by fluorescence polarization analysis
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 3432.05
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIKey: KLDHYFOMQJQJSP-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.83, ALogP 4.02, HBA 2, HBD 1, PSA 49.57, QED 0.9
Compound (SMILES): O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: ORLHIYMOKDOEGI-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.34, ALogP 5.28, HBA 3, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cc3c(F)cc(-c4ccc(O)cc4)cc3F)o2)cc1
InChIKey: ONNQLZNZYRJDDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.39, ALogP 5.53, HBA 5, HBD 2, PSA 82.08, QED 0.46
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4cccnc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: YECDGSMFSAXNPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 5.29, HBA 8, HBD 1, PSA 81.63, QED 0.37
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](C)n2nnnc2N1C
InChIKey: BVMAEXVWFIGNKQ-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 324.35, ALogP 1.47, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2c(OCc3ccccc3)ccc3c(=O)c(C)c(C)oc23)cc1
InChIKey: OMORWUOFXBCRRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.47, ALogP 5.25, HBA 5, HBD 1, PSA 77.77, QED 0.45
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@H](C(C)(C)O)C3)cc2cc1Cl
InChIKey: VCXOFSDLWOGOQQ-CQDKDKBSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 388.9, ALogP 3.16, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): Cc1cc(CNCCO)cc2nc(-c3cccc(-c4ccccc4)c3C#N)oc12
InChIKey: HRHMBEUMFKXGIT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 383.45, ALogP 4.42, HBA 5, HBD 2, PSA 82.08, QED 0.48
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCOCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: KRHZMZYVDCCWNP-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.69, ALogP 3.55, HBA 7, HBD 2, PSA 75.3, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1Cc2ccc(O)cc2CN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: STXZSDHRSQCBKH-ZYGUQULWSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 786.93, ALogP 1.41, HBA 9, HBD 7, PSA 240.15, QED 0.11
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CC2)c1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: NFIXFXYYBMRUQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 530.44, ALogP 5.7, HBA 8, HBD 1, PSA 119.27, QED 0.31
Compound (SMILES): CCCCCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OEAHSWDOLGDRBP-AZTPLLCYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 743.02 nM (pChEMBL 6.130000114440918)
Descriptors: MW 354.53, ALogP 5.81, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)cc1
InChIKey: RYHYBPOQGQZFPK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 311.26, ALogP 2.48, HBA 3, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): COC(=O)c1nc(-c2ccccc2)sc1O
InChIKey: QVLVVRWQJKBLOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.26, ALogP 2.3, HBA 5, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)CCCCCCCCCCC
InChIKey: PBBVIJOYGHFWPR-VSJLXWSYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 763.09, ALogP 6.98, HBA 11, HBD 3, PSA 172.71, QED 0.04
Compound (SMILES): Cc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C2CC2)cc1O
InChIKey: PMUJIMMUUGFXEB-OAHLLOKOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta secretion preincubated for 20 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 339.44, ALogP 2.94, HBA 6, HBD 2, PSA 74.17, QED 0.89
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)CC2)[C@@H]1N
InChIKey: CAENYNHIAMXYPJ-SMDDNHRTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.51, ALogP 3.25, HBA 8, HBD 2, PSA 105.84, QED 0.61
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIKey: RJFJKSJXBIQQFI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 62920 nM (pChEMBL 4.199999809265137)
Descriptors: MW 312.29, ALogP 0.29, HBA 6, HBD 3, PSA 133.99, QED 0.73
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(C(F)(F)F)cc12
InChIKey: PVWKJEMTFKKCDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.49, ALogP 4.56, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H]3CNCC[C@@H]3O2)cc1
InChIKey: JFFDMJARGAXCCI-YYWHXJBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.45, ALogP 3.14, HBA 4, HBD 1, PSA 36.86, QED 0.84
Compound (SMILES): COC(=O)C(O)c1ccc(NC(=O)CCCCn2cc(COc3ccc(-c4cc(C(=O)O)no4)cc3)nn2)cc1
InChIKey: KRNDYUCUUOAGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using flurogenic substrate by fluorescence plate reader assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 549.54, ALogP 3.23, HBA 11, HBD 3, PSA 178.9, QED 0.16
Compound (SMILES): COc1ccc(C2CC3(CN(CC(=O)O)C(=O)O3)c3cc(Br)ccc3O2)cc1
InChIKey: HQTKHUJWZXDFCW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ARL2 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.27, ALogP 3.71, HBA 5, HBD 1, PSA 85.3, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CCSCc3ccccc3)C2C(=O)NO)cc1
InChIKey: APCLVQAXJIHPKK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using Dnp-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(Nma)-NH2 substrate by fluorimetric analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 478.64, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)c2cc1C#N
InChIKey: WSMQCMRNBLAFQM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 566.64, ALogP 6.22, HBA 8, HBD 2, PSA 114.09, QED 0.27
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2cc(F)ccc21
InChIKey: ZDOTZYDUBZGYNC-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 367.38, ALogP 2.7, HBA 6, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5cnccn5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: SWOZYUKTWISQFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 2356.03 nM (pChEMBL 5.630000114440918)
Descriptors: MW 636.76, ALogP 2.61, HBA 12, HBD 2, PSA 158.67, QED 0.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIKey: LASJSIMHDHTROE-GFCCVEGCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK cells assessed as increase in calcium flux incubated for 40 mins by Fluo-4 staining based FLIPR assay
Measurement: EC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.25, ALogP 2.19, HBA 3, HBD 4, PSA 107.53, QED 0.58
Compound (SMILES): C[C@@]1(N2CC[C@@H](c3cc4cc(NC(=O)C5CC56CC6)ncc4cc3Cl)[C@H](F)C2)COC[C@@H]1O
InChIKey: KSAXYLANSHKGMU-DLTRTILVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate by Lantha screen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 473.98, ALogP 3.9, HBA 5, HBD 2, PSA 74.69, QED 0.7
Compound (SMILES): COCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: RCMAIQHMPDAMOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 454.6, ALogP 3.95, HBA 7, HBD 0, PSA 71.7, QED 0.58
Compound (SMILES): N#Cc1ccc(C(F)(F)F)cc1Nc1ccccc1C(=O)O
InChIKey: HJENLXLRGTWFSX-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.24, ALogP 4.02, HBA 3, HBD 2, PSA 73.12, QED 0.9
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](CCCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PPIHKQBEDCWNHL-IDZUJHNRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 469.89 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.61, ALogP 6.5, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): Cc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc1
InChIKey: SJBBJXQQVARXRR-XFFZJAGNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.41, ALogP 3.05, HBA 6, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): CCn1c(=O)c2cccn2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: RTKYLRLPUIEGRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.39, ALogP 2.6, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: JGOIBENTSQHWDQ-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 973.71, ALogP 14.06, HBA 5, HBD 2, PSA 76.92, QED 0.05
Compound (SMILES): O=c1cc(Cn2cc(COc3ccc(CO)cc3)nn2)occ1O
InChIKey: MZLXMRJMNWVAPU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 329.31, ALogP 1.06, HBA 8, HBD 2, PSA 110.61, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)c1ccccc1OC(C)=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: KECMUWNFMHXRRG-YJKCNMNRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 555.68, ALogP 5.24, HBA 7, HBD 1, PSA 89.46, QED 0.22
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: IUVKCTDSDJOYJH-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.42, ALogP 3.49, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(C(F)(F)F)c1
InChIKey: WECCALUSSAUMLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech).
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 404.37, ALogP 3.9, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): CC(C)CC(NC(=O)c1cc2ccc(O)c(O)c2oc1=O)C(=O)Nc1cc2ccc(O)c(O)c2oc1=O
InChIKey: DHURGNPPUJRDAM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) at 4:1 ratio as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 510.46, ALogP 2.51, HBA 10, HBD 6, PSA 199.54, QED 0.17
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(=O)O
InChIKey: DLNKNZOWVDKOFD-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 366.42, ALogP 2.89, HBA 5, HBD 2, PSA 89.15, QED 0.73
Compound (SMILES): C=CC(=O)N1CCc2ccc(N3C(=O)CCc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIKey: JVOWSKQMJFOGDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 449.51, ALogP 4.32, HBA 5, HBD 0, PSA 71.33, QED 0.44
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C)cc1
InChIKey: KCVGRGGJFUVVRF-YFDLBNSHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6123.5 nM (pChEMBL 5.210000038146973)
Descriptors: MW 436.64, ALogP 5.67, HBA 4, HBD 1, PSA 45.06, QED 0.65
Compound (SMILES): O=c1[nH]nc(-c2ccc(-n3ncn(Cc4ccccc4)c3=O)cc2)c2ccccc12
InChIKey: BNVUZXNFBBMMSW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.42, ALogP 2.99, HBA 6, HBD 1, PSA 85.57, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3ccccc3C(F)(F)F)cc2)ncn1
InChIKey: PFGNOYJAWUKCEW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) preincubated for 60 mins followed by ATP addition and measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 681.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.39, ALogP 4.43, HBA 5, HBD 2, PSA 93.21, QED 0.6
Compound (SMILES): CCN1CCc2c(c3ccccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIKey: OLDAQKWWBFGEIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 427.59, ALogP 4.91, HBA 4, HBD 1, PSA 33.33, QED 0.49
Compound (SMILES): CC1(C)SSC[C@@H](C(N)=O)NC(=O)[C@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: NWRSEICSTMDHPZ-BTVYXRGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 954.19, ALogP -3.4, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: DMKRZIKUGNDODB-SWXUPSNXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 439.54 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.43, ALogP 3.49, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COc1ccccc1Cn1cnc2ccc(-c3cc(NC(=O)c4ccc(NC5CCN(C)CC5)cc4)n[nH]3)cc21
InChIKey: QUSBXROTNHOPCN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 535.65, ALogP 5.24, HBA 7, HBD 3, PSA 100.1, QED 0.25
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCC#N)c2C)c1
InChIKey: AOGQFDQLXPQURS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.51, ALogP 4.05, HBA 8, HBD 1, PSA 111.29, QED 0.58
Compound (SMILES): O=[N+]([O-])C1=CCC(SCCOCCOCCO)c2nonc21
InChIKey: RTDKPJFSQBMEOI-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.35, ALogP 0.89, HBA 9, HBD 1, PSA 120.75, QED 0.38
Compound (SMILES): c1ccc2c(OCCN3CCN(c4ccncc4)CC3)cccc2c1
InChIKey: JVLSKMYKWQOOKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 333.44, ALogP 3.44, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccc(Br)cc1
InChIKey: QXOHUUUSFJPFTN-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 30 secs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.19, ALogP 1.85, HBA 4, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CCON(C)C(=O)c1sc(-c2ccccc2O)nc1O
InChIKey: XSPSQLSSTJNOJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.33, ALogP 2.24, HBA 6, HBD 2, PSA 82.89, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1CCCCCc1ccccc1NC(=O)c1cccc2ccccc12
InChIKey: IYYBUMYUUSTWPI-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.54, ALogP 6.75, HBA 2, HBD 2, PSA 66.4, QED 0.28
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCCCN3CCC(OC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: QJBDLOQOXGQJTD-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 959.69, ALogP 13.82, HBA 5, HBD 2, PSA 76.92, QED 0.05
Compound (SMILES): O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: FSLQVRMARRVQRB-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.51, ALogP 5.12, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): CCCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIKey: FRAWREFTINNZCA-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.5, ALogP 2.64, HBA 7, HBD 3, PSA 110.36, QED 0.54
Compound (SMILES): CC(C)c1cc(COCc2ccccc2)c(C=O)c(O)c1O
InChIKey: PMOWEQYCRNEYQC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 300.35, ALogP 3.75, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): C#CCN1C(=O)/C(=N/NC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: OKCUXXPHNXZCOL-LVZFUZTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.33, ALogP 1.53, HBA 5, HBD 1, PSA 80.23, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)[C@H](C)n2nnnc2N1C
InChIKey: SLIDWZKKXCTTPU-HNNXBMFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.54, ALogP 2.37, HBA 10, HBD 2, PSA 129.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCNC[C@H]2CCCN2)cc1F
InChIKey: ANLDPIQLMLMNRA-CYBMUJFWSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 at voltage yielding 20% channel inactivation by automated patch-clamp assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.02, ALogP 3.27, HBA 7, HBD 4, PSA 95.15, QED 0.38
Compound (SMILES): CCN1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: YMCGLCVGCYOFBT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 339.51, ALogP 3.93, HBA 4, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: MINGXVKNVVSNED-RELWKKBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 435.56, ALogP 5.39, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC(C)CN1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
InChIKey: OGPJOAYIAOEJAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 391.52, ALogP 3.94, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): O=C1NCCc2c1cnn2-c1cccc(Cc2cc(F)cc(C(F)(F)F)c2)c1
InChIKey: VUJUPWNIIADCOZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 389.35, ALogP 3.91, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cn(C)nc3C)n2)c1
InChIKey: OAXOGJCRVLVQFS-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 449.6, ALogP 3.06, HBA 8, HBD 3, PSA 88.92, QED 0.43
Compound (SMILES): Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1
InChIKey: GMRUGTSMHKUHJN-LJQANCHMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.53, ALogP 3.43, HBA 6, HBD 4, PSA 121.1, QED 0.36
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O
InChIKey: JZVPITOQWJPGIA-AWEZNQCLSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.92, ALogP 4.91, HBA 5, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2cc(CO)nc(N3CCCC3)n2)CC1
InChIKey: PGSAHPCHKRYDGK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.48, ALogP 1.84, HBA 6, HBD 1, PSA 72.8, QED 0.87
Compound (SMILES): Cc1cc(CN2CCC2)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIKey: DWZVSFJBZRFDFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 376.44, ALogP 3.68, HBA 5, HBD 1, PSA 62.63, QED 0.59
Compound (SMILES): c1ccc2c(c1)Nc1nc3ccccc3c3ccnc-2c13
InChIKey: HMTOGOKFHJKDBP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin)
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 269.31, ALogP 4.51, HBA 3, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(F)cc1
InChIKey: DSGQJONUGQUQMN-MOKQZDJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6His-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21-Gold (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate incubated for 10 mins by FRET assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 478.61, ALogP 5.16, HBA 3, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)ccn1
InChIKey: FNXXDYTVTTWHIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel by Q-patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.48, ALogP 1.4, HBA 9, HBD 2, PSA 120.42, QED 0.59
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5c[nH]c6ccccc56)CC4)ncnc13)CCCCC2
InChIKey: DEPVENPHHIEFKS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.57, ALogP 3.88, HBA 6, HBD 1, PSA 76.77, QED 0.52
Compound (SMILES): COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)c(F)c1)c1ccc(Cl)cc1
InChIKey: VQHGDXMYVQKSBO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) phosphorylation of cofilin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.93, ALogP 5.72, HBA 4, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCN3CCCCC3)c2n1
InChIKey: HIVMUZNAKGNOAM-AWEZNQCLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 376.51, ALogP 2.54, HBA 7, HBD 2, PSA 102.06, QED 0.65
Compound (SMILES): CN(CC1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccccc1F
InChIKey: VEFHANPSESBAGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in liver microsome incubated for 24 hrs by LC-MS analysis
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 463.58, ALogP 2.17, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OC[C@H]1CN(C)CCN31
InChIKey: PAJFXVZZBJNSHN-FZKQIMNGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 472.52, ALogP 4.23, HBA 7, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCF
InChIKey: JFUWYYHZWKPKEN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 421.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.47, ALogP 3.1, HBA 8, HBD 1, PSA 99.64, QED 0.44
Compound (SMILES): Cc1cc(N2CCCN(C(=O)c3ccccc3C)CC2)nc(N2CCCC2)n1
InChIKey: BRVYVWJAHLPWGS-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.51, ALogP 3.05, HBA 5, HBD 0, PSA 52.57, QED 0.82
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCO2
InChIKey: GLDJSVHDOXCYPT-UHFFFAOYSA-N
Target: Folliculin-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF40
Assay: Inhibition of FNIP1 in human HEK293T cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.71, ALogP 1.94, HBA 4, HBD 0, PSA 62.56, QED 0.79
Compound (SMILES): Clc1cccc(Nc2ccc3c[n+]4ccccc4cc3c2)c1.[Br-]
InChIKey: PYAVVAOTNLXBPS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 using L-tryptophan as substrate by methylene blue dye based analysis
Measurement: IC50 = 39560 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.79, ALogP 4.98, HBA 1, HBD 1, PSA 16.13, QED 0.41
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cc1Cl
InChIKey: RREFSIHJZPUKPM-JQFCIGGWSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 416.95, ALogP 3.94, HBA 5, HBD 2, PSA 78.35, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2c2ccccc2)cc1
InChIKey: KZFHAXRHPXHNNJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 422.47, ALogP 3.6, HBA 6, HBD 1, PSA 118.9, QED 0.5
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)OCC)=C(C)NC3S/C(=C\c4ccc(N5CCOCC5)cc4)C(=O)N32)cc1
InChIKey: TVQXOZTXHPNLMV-PLRJNAJWSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 (unknown origin) by ELISA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 547.68, ALogP 4.47, HBA 8, HBD 1, PSA 80.34, QED 0.29
Compound (SMILES): Cc1onc(-c2ccccc2)c1COCCCCCNC(=O)[C@H](C)S
InChIKey: SXOJHTOVXGQVDN-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.5, ALogP 3.77, HBA 5, HBD 2, PSA 64.36, QED 0.5
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](CC(C)C)C2)c1
InChIKey: IQGGLJZCPWVYHD-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 505.61, ALogP 5.99, HBA 5, HBD 1, PSA 56.67, QED 0.43
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1O
InChIKey: KIJOGUHGFXYHIQ-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.47, ALogP 1.95, HBA 8, HBD 4, PSA 130.59, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSCCN(CC(N)=O)C1=O
InChIKey: AOTRNQWPKXPAPA-ZRBWWFCKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1030.29