lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCc3cccc(Cl)c3)cc2C2(CCCCC2)C1C
InChIKey: LOEKKSRIIAJKNW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.97, ALogP 5.87, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCCCC[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: TWSVBZORGBDMKX-NRDYJASWSA-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 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.56, ALogP 6.06, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): OCCNCc1cc(Br)ccc1OCc1cccc(OC(F)(F)F)c1
InChIKey: FUYSDKCEPZFKSP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (unknown origin) using Ub-Rho100 as substrate by calorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.23, ALogP 4.01, HBA 4, HBD 2, PSA 50.72, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(C#N)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: GVDVAUYHYBSFNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.65, ALogP 3.56, HBA 11, HBD 2, PSA 128.13, QED 0.32
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(C[C@](c2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1
InChIKey: BNWQTEBOZWPXGG-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 298 residues) expressed in Escherichia coli using FDP as substrate by microplate reader
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 671.43, ALogP 6.2, HBA 5, HBD 4, PSA 145.77, QED 0.11
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCC(C(F)(F)F)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: DECBJWJFYATRIC-TUJCNOEBSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 618.72, ALogP 5.5, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NS(=O)(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: QOAKZURKDPPHEX-UUDQAKJESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 626.59, ALogP 6.74, HBA 6, HBD 2, PSA 99.81, QED 0.23
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
InChIKey: WRASHXLBDMKLOM-UGSOOPFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 416.43, ALogP 2.25, HBA 4, HBD 3, PSA 92.35, QED 0.7
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@H](CCCCNC(=N)N)NC(=O)C2CCC(CN)CC2)cc1
InChIKey: GDDGGJVAQSAIJT-RRSHCKCTSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 460.58, ALogP 1.31, HBA 6, HBD 6, PSA 172.42, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)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](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: MCKRIOHZMPWCKX-MOBVNWGTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 2201.46
Compound (SMILES): Cc1cc(Nc2cc(Cl)nc(OCc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: KQOWZPKGXUVTPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 360.76, ALogP 3.39, HBA 7, HBD 2, PSA 118.86, QED 0.39
Compound (SMILES): O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2c1ccc1oc(-c3cccc(F)c3)cc12
InChIKey: OGHBHMLRBZGPMV-PNQUVVCRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.39, ALogP 6.81, HBA 5, HBD 1, PSA 67.74, QED 0.18
Compound (SMILES): Cc1noc2c1-c1cn(C)nc1C(c1ccc(Cl)cc1)=NC2
InChIKey: GNMFQDGFANANLR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.76, ALogP 3.39, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CC(C)CCC(=O)N1CCN2c3ncc(Cl)c(n3)Nc3cc4c(c(c3)OCCOC[C@H]2C1)N(C)C(=O)CC4
InChIKey: GPOLUVUMJCGZBW-HXUWFJFHSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain measured by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 543.07, ALogP 3.65, HBA 8, HBD 1, PSA 100.13, QED 0.63
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5ccccc5NCC4C3)c(C#N)nnc12
InChIKey: UVWPYYHQKYNKGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.42, ALogP 2.77, HBA 7, HBD 1, PSA 77.31, QED 0.72
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(Br)cc2)n1)c1ccc(Br)cc1
InChIKey: DASOTEJBILFGNG-UHFFFAOYSA-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 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 697.36, ALogP 8.91, HBA 6, HBD 1, PSA 82.45, QED 0.15
Compound (SMILES): Cc1cc(-c2nnco2)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIKey: JRDCEWJVJNXQDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 500.86, ALogP 5.3, HBA 5, HBD 2, PSA 97.12, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)NC5CN6CCC5CC6)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: RYQYIWQEMSPDMJ-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 = 8966.01 nM (pChEMBL 5.050000190734863)
Descriptors: MW 667.86, ALogP 2.4, HBA 11, HBD 2, PSA 136.13, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccc(F)cc3)n2)cc1
InChIKey: UNLBTHHZLFHLAY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 12.56 nM (pChEMBL 7.900000095367432)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccsc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Cl)cc1
InChIKey: TXOOCDJSYIIOLV-UHFFFAOYSA-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 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 609.07, ALogP 5.6, HBA 9, HBD 2, PSA 142.61, QED 0.21
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)(C)S)cc1
InChIKey: IQEYSQCGFQVIBG-BUHFOSPRSA-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 392.52, ALogP 5.15, HBA 4, HBD 2, PSA 55.13, QED 0.57
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cncc(-c3cc(F)ccc3F)c2)ccn1
InChIKey: ATMYMANOXIJSDR-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 396.4, ALogP 4.27, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](CCc2ccccc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: XEOFJUZOPWQCBV-UHAWNKIKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 479.49, ALogP -2.42, HBA 11, HBD 6, PSA 189.49, QED 0.24
Compound (SMILES): Cc1cc(CO[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)c(C=O)c(O)c1O
InChIKey: PAIMBQURTSYNPA-HLBQXCBQSA-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 452.59, ALogP 5.64, HBA 5, HBD 2, PSA 83.83, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: IAXCNIQXUZSRMN-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 284.29, ALogP 3.49, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCNCC(CO)C3)c3c2CCOC3)cc1
InChIKey: HLODYFIZYOIEHH-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.45, ALogP 0.61, HBA 7, HBD 2, PSA 88.85, QED 0.8
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccccc1Cl
InChIKey: JSOUUCIBZFWUEO-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 382.84, ALogP 5.26, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FFCNMKMMYJYENY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(N[C@H](CO)c5ccccc5)c4)cc23)cc1
InChIKey: FADBFXGGKHHVNR-HHHXNRCGSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.58, ALogP 5.15, HBA 6, HBD 5, PSA 132.03, QED 0.17
Compound (SMILES): COc1ccc(CCNC(=O)[C@H](N)Cc2c[nH]cn2)cc1
InChIKey: OQORNHPBEXCGAW-CQSZACIVSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 288.35, ALogP 0.65, HBA 4, HBD 3, PSA 93.03, QED 0.7
Compound (SMILES): O=c1c(/C=C/c2nc3cc(Cl)ccc3n2-c2ccccc2)coc2ccc(F)cc12
InChIKey: LXYDDJNLJOZZOO-IZZDOVSWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 416.84, ALogP 6.09, HBA 4, HBD 0, PSA 48.03, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WCVRDIJJNBXNRE-ATJWKKCCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activation of human 3X-HA N-tagged OTR expressed in CHO-K1 cells incubated for 10 mins by cell Western assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1340.41
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](C)C2)c1
InChIKey: HVXGLCUTIOCPRK-HNNXBMFYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3F)c2)cn1
InChIKey: GDNCGENAWKFRCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.66
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccncc1
InChIKey: JLUZVEZEIQTIOT-RGVLZGJSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 63050 nM (pChEMBL 4.199999809265137)
Descriptors: MW 320.36, ALogP 2.96, HBA 7, HBD 2, PSA 98.31, QED 0.7
Compound (SMILES): CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NCc2ccccc2)C1
InChIKey: QEYPINFPGIXPDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 532.52, ALogP 3.35, HBA 5, HBD 1, PSA 59.13, QED 0.57
Compound (SMILES): Cn1ccc(NC(=O)Nc2ccc(-c3nc(-c4ccc(CN5CCN(S(C)(=O)=O)CC5)s4)nc(N4CCOCC4)n3)cc2)n1
InChIKey: CFZSBYXRCFGDLU-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 = 299.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 638.78, ALogP 2.56, HBA 12, HBD 2, PSA 150.71, QED 0.29
Compound (SMILES): COCCCN1CCOC(NC(=O)c2nn(C(C)C)c3ccccc23)C1
InChIKey: HNPHPDFRHADOSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 3906 nM (pChEMBL 5.409999847412109)
Descriptors: MW 360.46, ALogP 2.04, HBA 6, HBD 1, PSA 68.62, QED 0.77
Compound (SMILES): CCc1c(OC)cc2c(c1O)C(=O)C[C@@H](OC)[C@@H]2O
InChIKey: YLSOOYDKHUEZQR-DGCLKSJQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.29, ALogP 1.6, HBA 5, HBD 2, PSA 75.99, QED 0.87
Compound (SMILES): COc1ccc(-n2cc(NC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cn2)cc1
InChIKey: IVFGEUFMTRWFBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.91, ALogP 6.45, HBA 5, HBD 3, PSA 97.28, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC3CCC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: LDZREOHPCZNERK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 597.72, ALogP 5.22, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(Cl)c2)[nH]1
InChIKey: JDAUXPNJBFIEPL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of Thymidine phosphorylase (unknown origin) incubated for 14 days by CAM assay
Measurement: IC50 = 43860 nM (pChEMBL 4.360000133514404)
Descriptors: MW 269.71, ALogP 2.3, HBA 4, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)c1ccc(CSc2nc3cc(F)c(-c4ncn[nH]4)cc3[nH]2)cc1
InChIKey: YNHFPMYIGMUHGL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.38, ALogP 3.48, HBA 5, HBD 3, PSA 107.55, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: BLAGOZYTIBOAQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of human BTK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 607.69, ALogP 4.15, HBA 10, HBD 2, PSA 108.52, QED 0.28
Compound (SMILES): c1c(CNCCCNC2CCCCC2)cc(CNCCCNC2CCCCC2)cc1CNCCCNC1CCCCC1
InChIKey: FHYUNFFTRVIHPX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 312.3 nM (pChEMBL 6.5)
Descriptors: MW 582.97, ALogP 5.89, HBA 6, HBD 6, PSA 72.18, QED 0.1
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC(C)(C)F)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: IWKLAIDTLLBPSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 360.48, ALogP 3.56, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)cc1Cl
InChIKey: FTZJXHFTKROMNH-XJECJHNESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 600.98, ALogP 7.99, HBA 7, HBD 1, PSA 103.38, QED 0.14
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@H](Cc2ccccc2)N1
InChIKey: YLHXBAYJVIMROT-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): Clc1ccccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: GUGCCAUPCRJXRT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 8.672 nM (pChEMBL 8.0600004196167)
Descriptors: MW 455.01, ALogP 6.17, HBA 7, HBD 1, PSA 50.28, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4ccc(F)cc4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: ZVMFSLYNHFUOKD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): O=C(Nc1cnccc1OCCO)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NOZZORCJVZKEHP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.36, ALogP 1.45, HBA 6, HBD 3, PSA 113.44, QED 0.7
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3CC(=O)Nc4ccccc43)CC2)c1
InChIKey: UIOMNWOJKLSDKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of CCR8 mutant (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.58, ALogP 4.69, HBA 5, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(N3CC4(COC4)C3)cc2)C1=O
InChIKey: NJWSIQJYGLUKAM-HXUWFJFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.48, ALogP 3.86, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): Cc1ncnn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1C
InChIKey: MAVYUWKKUQUUJD-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 520.46, ALogP 3.27, HBA 9, HBD 0, PSA 92.93, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)c1
InChIKey: YFGTUARXGQJKFV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 413.54, ALogP 3.9, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): CCC#CCOc1ccc(C(=O)c2ccc(Cn3ccnc3)cc2)cc1
InChIKey: ORSNBMQKGUKOJG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.41, ALogP 3.95, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(F)c(OCC(=O)OC)c1
InChIKey: ALMQELOKUQJECB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 278.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 608.72, ALogP 3.81, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cccnc1
InChIKey: QGGYUARATLXVFL-HILJTLORSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 748.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.46, ALogP 0.53, HBA 5, HBD 2, PSA 108.47, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: LANDRQOXIPAOFZ-SWQDORGXSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full-length human DNMT2 expressed in bacteria using tRNA-Asp as substrate and 3H-SAM as cosubstrate by tritium incorporation assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 559.93, ALogP 1, HBA 11, HBD 5, PSA 185.87, QED 0.25
Compound (SMILES): CCOC(=O)COc1ccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)cc1
InChIKey: FOPLHECLWXWDII-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 659.83, ALogP 4.78, HBA 10, HBD 2, PSA 137.07, QED 0.12
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@@]43C(F)F)[C@@H]1CCC2=O
InChIKey: KWOQFNDRWNKQBN-SFTVRDHCSA-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 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 338.39, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2cccc3c2ncn3Cc2ccc(C(=O)O)cc2)cc1
InChIKey: APMWGYHWLLNBIR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.53, ALogP 5.26, HBA 4, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(C)=O
InChIKey: VQPPYGLVVXVNPW-IBGZPJMESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 355.57, ALogP 3.66, HBA 3, HBD 3, PSA 84.22, QED 0.35
Compound (SMILES): CCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3noc(C)n3)c1)C2=O
InChIKey: YGXYMHVIWJXJFG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity to calcium channel alpha2delta1 (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.46, ALogP 2.9, HBA 8, HBD 1, PSA 100.28, QED 0.71
Compound (SMILES): COc1ccc(C#Cc2cccc3cc(C(C)Nc4ncnc5[nH]cnc45)n(-c4ccccc4)c(=O)c23)cc1
InChIKey: GKTONYLGKRMRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Antagonist activity at PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP incubated for 30 to 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 13.11 nM (pChEMBL 7.880000114440918)
Descriptors: MW 512.57, ALogP 5.24, HBA 7, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(N)c(C(C)(C)C)c3)c2C)c1
InChIKey: YTYIWKKYCBZPPC-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.49, ALogP 3.72, HBA 7, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)cc32)c1
InChIKey: CRHSUNCSARELMU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 197.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.55, ALogP 3.86, HBA 8, HBD 1, PSA 85.69, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(-c2cn([C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)nn2)ccc1C(=O)O
InChIKey: LWMWZRHRZQLQHV-AJIIGFCHSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 575.7, ALogP 4.34, HBA 9, HBD 5, PSA 175.23, QED 0.16
Compound (SMILES): COC(=O)c1c(O)cc(C)c(Sc2c(O)cc(OC)c(Oc3c(O)cc(C)cc3O)c2O)c1C(=O)c1c(O)cc(C)cc1O
InChIKey: GCTFHZRZHKRHJA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThioflavinT-dye based fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.62, ALogP 5.52, HBA 13, HBD 7, PSA 203.44, QED 0.1
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccsc5c4)nn32)CC1
InChIKey: GOLVRUHMODBSGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.58, ALogP 3.65, HBA 7, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): O=c1oc(-c2ccccc2)cc(O)c1C(SC1CCCC1)C1CCCC1
InChIKey: ZLYKUIUJEAYAOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.51, ALogP 5.92, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C(Nc1cncc(C2CCC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: RQZPNTQBUCGKFA-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 nM (pChEMBL 9)
Descriptors: MW 336.4, ALogP 3.34, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): COCCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: IQPUUWJALWMQMJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.43, ALogP 3.18, HBA 4, HBD 2, PSA 70, QED 0.78
Compound (SMILES): Cc1c([C@@H]2C[C@@H]3C[C@H]2CN3CCS(C)(=O)=O)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: GMLPAPHMKHZBJP-BBTUJRGHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 537.76, ALogP 5.08, HBA 7, HBD 1, PSA 83.36, QED 0.37
Compound (SMILES): COc1cc(CCc2cccc(Oc3c(O)cccc3CCC3=CCC(O)C=C3)c2)cc(O)c1O
InChIKey: LWISONXGQCSSHQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 474.55, ALogP 5.57, HBA 6, HBD 4, PSA 99.38, QED 0.3
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: HVAXOHCNVYSJEB-WIYYLYMNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.87, ALogP 3.53, HBA 2, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3C3CCCN(C(=O)/C=C/CN(C)C)C3)c(C)c2c1
InChIKey: FXYRWKHCBQKSOT-SOFGYWHQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 116.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 489.58, ALogP 3.01, HBA 8, HBD 2, PSA 126.28, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(-c3ccc(O)cc3)c2C)c1
InChIKey: QNFQEOVBAWXHPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho110 as substrate incubated for 1 hrs
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 333.39, ALogP 3.97, HBA 4, HBD 3, PSA 88.24, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nnc(Cn2c(CN3CCOCC3)nc3ccccc32)o1
InChIKey: APVNYKVQGHCAQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by colorimetric assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 389.46, ALogP 3.28, HBA 7, HBD 0, PSA 69.21, QED 0.52
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]4(F)[C@@H](O)C(=O)CC[C@]34C)[C@@H]1CCC2=O
InChIKey: HPDWBYLHUOVMBL-MRXGKOFTSA-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 = 2897.34 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.42, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: ONDHMIHMLOLKDQ-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.83, ALogP 2.72, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ccc(C(=O)c4ncc[nH]4)cc3)cc2)cc1
InChIKey: IDSBKSNJFXEPRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Fluor-de-Lys as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.45, ALogP 5.09, HBA 5, HBD 3, PSA 105.34, QED 0.36
Compound (SMILES): O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: JAGCQTZNUQROMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 462.46, ALogP 4.41, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCCc1ccc(F)cc1
InChIKey: HVTMNQVZQMZNMN-CYBMUJFWSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.31, ALogP 0.78, HBA 3, HBD 3, PSA 83.8, QED 0.73
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(CCc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: IKDKTOHLOYUENF-HNNXBMFYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.49, ALogP 2.17, HBA 8, HBD 1, PSA 108.39, QED 0.58
Compound (SMILES): O=C(CCO)N[C@@H](CO)C(=O)O
InChIKey: BUMUQWHIPHIJPR-BYPYZUCNSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 177.16, ALogP -2.07, HBA 4, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(C(F)(F)F)cc3)cn21
InChIKey: LZSIPXVQPVTVNE-RFQIPJPRSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.33, ALogP 1.08, HBA 6, HBD 4, PSA 115.81, QED 0.63
Compound (SMILES): CNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: CEJCUDWNNDQGSJ-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.52, ALogP 4.18, HBA 7, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(F)(F)F)CC1
InChIKey: PCZLHHXHFHLORK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)Oc2cccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)c2)cc1
InChIKey: CTIXOKIFMJVBJE-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 445.47, ALogP 5.15, HBA 6, HBD 1, PSA 83.09, QED 0.53
Compound (SMILES): CO[C@H]1O[C@H](Cn2c(=O)c3c(ncn3C)n(C)c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: FNOQZZDUKXNYMN-YLUTUWDDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 482.45, ALogP -1.4, HBA 14, HBD 0, PSA 159.18, QED 0.35
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2F)cn1
InChIKey: BQMSNFVGBGXSDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 314.28, ALogP 2.67, HBA 7, HBD 1, PSA 98.77, QED 0.59
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: STQZHEBCTQDGPG-UHFFFAOYSA-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 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 598.62, ALogP 4.89, HBA 9, HBD 2, PSA 151.84, QED 0.22
Compound (SMILES): Cc1cc(S(=O)(=O)N2CC(C(=O)O)Cc3ccccc32)cc(C)c1Cl
InChIKey: MUNUILOGTNVRGZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled BID-BH3 peptide binding to Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.87, ALogP 3.41, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccc(C(F)(F)F)cc4)CC3)nc12
InChIKey: HXYRFHROEHADHN-ZIKNSQGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.33, ALogP 7.11, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): Oc1ccccc1Cn1c2ccccc2c2ccccc21
InChIKey: JMCMEHFMCUZWDJ-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 273.34, ALogP 4.55, HBA 2, HBD 1, PSA 25.16, QED 0.57
Compound (SMILES): COc1ccc2c(c1)N=CN(C(=O)N[C@H]1CC[C@H](C(C)(C)O)CC1)C2
InChIKey: MSTTTXDSDVEDKM-SHTZXODSSA-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.44, ALogP 3.21, HBA 4, HBD 2, PSA 74.16, QED 0.88
Compound (SMILES): CC(C)Cc1nc2c(N)nc3ccccc3c2s1
InChIKey: XQLMDBAFMZFEDT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.36, ALogP 3.63, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CC(Nc1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12)C(N)=O
InChIKey: VHAUSHQVPCOIPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.25, ALogP 3.22, HBA 5, HBD 2, PSA 104.69, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OCO[C@@H]3C2)cc1
InChIKey: YKVBPHPKLLRHIO-KFRGZICISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 562.69, ALogP 2.94, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): CCCCCCCCCCNC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCC)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC
InChIKey: QQJSIOROXUPQLU-XPSQVAKYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 899.18, ALogP 7.23, HBA 11, HBD 6, PSA 220.08, QED 0.03
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/C=C/c3ccccc3)S2)s1
InChIKey: QXOFUBBGDWTZJX-VQDMZCOGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.42, ALogP 3.29, HBA 6, HBD 1, PSA 67.24, QED 0.88
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)C/C=C/CC(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: IVOMTSMYHQUUFD-WICJVNQSSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 911.01, ALogP 4.46, HBA 6, HBD 4, PSA 157.02, QED 0.08