lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(-c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)c1
InChIKey: OWEDBMVFRDDIHB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.4, ALogP 3.5, HBA 7, HBD 0, PSA 91.15, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: JEEGXZRKALARDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.41, ALogP 2.58, HBA 4, HBD 2, PSA 91.92, QED 0.89
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21
InChIKey: PHTQOYPUVDVNES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.53, ALogP 2.39, HBA 7, HBD 3, PSA 109.38, QED 0.63
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCCCCOCc1cccc(n1)Nc1cc2ccn1
InChIKey: IHIFBHIKCOSHRV-MHECFPHRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 433.51, ALogP 3.43, HBA 7, HBD 1, PSA 100.37, QED 0.74
Compound (SMILES): CCCCn1c2c(c3ccc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: NUNHFEFPFNTUPR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.43, ALogP 4.08, HBA 5, HBD 1, PSA 60.05, QED 0.6
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: DBSSNIVKOMKZGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.61, ALogP 1.81, HBA 11, HBD 3, PSA 156.5, QED 0.34
Compound (SMILES): O=C(Nc1cc2cc(Br)ccc2o1)Nc1ccccc1C(=O)O
InChIKey: ZMTAPDMUORGXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 375.18, ALogP 4.54, HBA 3, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cnsc2)n2c(nc3ccccc32)N1
InChIKey: IUFCKLBTUOXRKO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 354.44, ALogP 3.73, HBA 7, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccccc1Cl
InChIKey: WQYVUOBQUWIKOI-IGZKKZBOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV-1 reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 5'-[gamma32P]ATP-labeled-tC5U RNA oligonucleotide/p12 DNA oligonucleotide hybrid as substrate incubated for 30 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 359.81, ALogP 3.78, HBA 5, HBD 1, PSA 68.53, QED 0.46
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC/C(C)=N/N=c2\scc(-c3ccc(C)cc3)n2-c2ccccc2)n1
InChIKey: XBMMEANMEQOLTB-VSCZWMNHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 581.8, ALogP 7.42, HBA 10, HBD 1, PSA 72.39, QED 0.12
Compound (SMILES): Cc1c[nH]c(-c2ncc(NCCNc3ccc(C#N)cc3)nc2-c2ccc(Cl)cc2Cl)n1
InChIKey: XKIVHMQJYCEQPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin) expressing CHO-IR cells
Measurement: EC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.36, ALogP 5.54, HBA 6, HBD 3, PSA 102.31, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)N2CCOCC2)cc1
InChIKey: MDHGCCCKMXCXRP-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 519.66, ALogP 2.36, HBA 6, HBD 2, PSA 108.41, QED 0.47
Compound (SMILES): CC(C)Oc1cc(N2CCOC[C@@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: KHKWQJQESOKKHK-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): C[C@H]1C(=O)C(C(N)=O)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIKey: SEYRQYKJFNRFTR-LYQLIKGJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 5389 nM (pChEMBL 5.269999980926514)
Descriptors: MW 426.52, ALogP 3.74, HBA 5, HBD 1, PSA 98.83, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(C3CC3)ccn1)nn2C1CC1
InChIKey: GSCPMMTXFVGNBJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 308.35, ALogP 2.81, HBA 7, HBD 1, PSA 91.74, QED 0.8
Compound (SMILES): COc1ncc(-c2ccc3ncn(CC(C(N)=O)C(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: CVNUJSWKGASMRY-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 PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 574.03, ALogP 3.82, HBA 8, HBD 2, PSA 146.27, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)cc(O)cc3/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HEZGCCGUQRUGNI-NOAXIPAFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.53, ALogP -2.02, HBA 14, HBD 10, PSA 239.22, QED 0.15
Compound (SMILES): O=C(O)c1cccc(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)c1
InChIKey: LSYSBGRFOMFXOM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.48, ALogP 4.05, HBA 4, HBD 1, PSA 75.43, QED 0.51
Compound (SMILES): COc1cc2c(cc1O)C(c1ccccc1Br)CN(C)CC2
InChIKey: INKQJWHDGDLGDE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.27, ALogP 3.78, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2cc(Oc3ccccc3)ccc2COC2CN(C#N)C2)cc1
InChIKey: IGZLDQATHGARHM-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.44, ALogP 4.7, HBA 5, HBD 0, PSA 69.28, QED 0.58
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: AOLOFISZXNVDAM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 534.64, ALogP 5.22, HBA 9, HBD 2, PSA 98.08, QED 0.34
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C#N)ccc3c2n1CC(C)(C)O
InChIKey: JHUUOQZNDXJMSK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 337.43, ALogP 3.15, HBA 6, HBD 2, PSA 100.75, QED 0.74
Compound (SMILES): CC(O)(C#Cc1ccc(OC2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: TVRZESNSLUNCKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 461.55, ALogP 3.98, HBA 8, HBD 3, PSA 105.18, QED 0.39
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCS1(=O)=O
InChIKey: IOIGWHJVXBSMDU-IFEDRBEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 673.64, ALogP 5.54, HBA 5, HBD 0, PSA 88.59, QED 0.31
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(Br)c(Br)c3[nH]2)c1
InChIKey: GAGHCRXHQXRMQO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.32, ALogP 6, HBA 5, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Nc2nccc(NC3CCCC3)n2)cc1)NC1CCCCC1
InChIKey: SBVXVFSOIMALOF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) after 1 hr in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.52, ALogP 5.03, HBA 5, HBD 4, PSA 90.97, QED 0.55
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: IYBWVCYBMXHESB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.58, ALogP 4.59, HBA 7, HBD 0, PSA 54.51, QED 0.38
Compound (SMILES): CCCCn1cc(C(=O)O)c(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)n1
InChIKey: SAWHQAVXZWQVLS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.88, ALogP 4.46, HBA 5, HBD 3, PSA 104.45, QED 0.5
Compound (SMILES): Cc1c(NCc2ccccc2N2CCCOCC2)cnn(C)c1=O
InChIKey: HLONZBFIZRETDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.42, ALogP 1.93, HBA 6, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): CCn1cc(NC(=O)O[C@H](C)c2ccccc2Cl)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: CFNFTRSFSSOEIW-GOSISDBHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 539.1, ALogP 6.7, HBA 7, HBD 2, PSA 79.62, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VHYRYVARWWZDRT-QPBWNTKFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1161.38
Compound (SMILES): CCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1
InChIKey: SBTYXCRKTVWRLZ-ZHZULCJRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 396.87, ALogP 4.72, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(N2CCOCC2)nc1
InChIKey: MMYOJVRYZPPDIS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.36, ALogP 1.27, HBA 8, HBD 0, PSA 90.21, QED 0.53
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCn4nc(C(F)(F)F)nc4C3)c2c1Cl
InChIKey: PIZZIQUTOXLDRU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.88, ALogP 3.4, HBA 8, HBD 0, PSA 76.8, QED 0.45
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: AKLDTUYECWDWIE-JJEOQYAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CC(=O)NCCNCc1ccc(O)c(C(=O)/C=C/c2cccc(-c3ccccc3)c2C)c1
InChIKey: OMUOSWQKKKQJQB-WYMLVPIESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.53, ALogP 4.49, HBA 4, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(C)c1ccc2c(c1O)CC[C@@H]1[C@@](C)(CO)CCC[C@@]21C
InChIKey: ZGQGBEGMJCXLOB-RLLQIKCJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.46, ALogP 4.52, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): NCCNc1cc(-c2ccccc2)cc2cnccc12
InChIKey: JRZRHWNUPAZFMZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 263.34, ALogP 3.27, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): C[C@H](NC1CCCc2cc(OCc3ccccc3F)ccc21)C(N)=O
InChIKey: DLNNBDXKXPONQD-YTJLLHSVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.41, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: MNMHALJVOBBULI-HVCNVCAESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 629.78, ALogP 1.66, HBA 7, HBD 5, PSA 189.23, QED 0.14
Compound (SMILES): CN1CCC(N(C)c2nc(N(C)CCC#N)c3cc(Br)ccc3n2)CC1
InChIKey: DQBGVDFNXSAVLG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.36, ALogP 3.27, HBA 6, HBD 0, PSA 59.29, QED 0.74
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(SC)n1
InChIKey: MZBBNSYHLQLGGX-POURPWNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 630.58, ALogP 6.25, HBA 8, HBD 1, PSA 76.94, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)nc1
InChIKey: BFBBJWQZNNFGSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 325.37, ALogP 2.65, HBA 4, HBD 3, PSA 91.32, QED 0.6
Compound (SMILES): O=S(=O)(NCc1cc(Cl)cc(Cl)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: ZIYSODLNIBMTDX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.9, ALogP 5.39, HBA 6, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)N[C@@H]1Cc1ccccc1
InChIKey: WGWXXJSKKQABEE-XLWJZTARSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase
Measurement: IC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 294.35, ALogP -1.21, HBA 5, HBD 5, PSA 101.82, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCC3(CCC(=O)N(C4CC4)C3)C2)c1
InChIKey: YVYYDJFYJRAISH-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.48, ALogP 3.7, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)CN(C(=O)CO)CC3)cc1N1CCOCC1
InChIKey: BSIKIUFVEUBCBU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 524, ALogP 1.87, HBA 9, HBD 3, PSA 133.33, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-WOZUAGRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: VBHZSKHHAMIHSM-CBVWZCMZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2306.73
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1cccc3c1C(C2)NCC3
InChIKey: IUMIZHJEYCKBJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 266.3, ALogP 3, HBA 3, HBD 1, PSA 55.17, QED 0.64
Compound (SMILES): Nc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O
InChIKey: KSBYXRUNSLGUNE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressing Sf9 cells incubated for 60 mins by microbeta scintillation counter method
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.43, ALogP 1.73, HBA 6, HBD 2, PSA 84.66, QED 0.56
Compound (SMILES): Cc1cc(-c2cc(C)c3nn(C4CCNCC4)cc3c2)cn(C)c1=O
InChIKey: HXNXQEPVMMJRTG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C)c(Cl)c1
InChIKey: ZIZVLPXWWZSJDC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3519 nM (pChEMBL 5.449999809265137)
Descriptors: MW 570.86, ALogP 8.26, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc(I)c1
InChIKey: RQWPIBHMEQNVJB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.16, ALogP 2.65, HBA 5, HBD 0, PSA 64.85, QED 0.46
Compound (SMILES): COc1cccc(C(=O)N2CCC(C(=O)Nc3cccc(O)c3)CC2)c1
InChIKey: YUFBQSSUHUAZJS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.89, HBA 4, HBD 2, PSA 78.87, QED 0.88
Compound (SMILES): NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCC1(F)F
InChIKey: JAHKMCQBZQTJIC-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.35, ALogP 3.12, HBA 6, HBD 2, PSA 102.49, QED 0.69
Compound (SMILES): CC(O)(C#Cc1cccc(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: VKECQOZEKXSXSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 361.43, ALogP 3.42, HBA 6, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): COc1ccccc1Nc1nccc(-c2cnn3ncccc23)n1
InChIKey: YGMXORJQVSUUBS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 318.34, ALogP 2.94, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): NC(=O)CNC1CCc2cc(OCc3ccccc3F)ccc21
InChIKey: QKQGDYQOXHCRTA-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 314.36, ALogP 2.47, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MXRZJMKOFBANST-ZIUUJSQJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 869, ALogP -4.46, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCC#N)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: FSGVGYOCCLVCPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 395.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.65, ALogP 3.3, HBA 5, HBD 1, PSA 107.5, QED 0.39
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3cccs3)s2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JESKTXBZAZLQKY-JMAPEOGHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 595.75, ALogP 6.15, HBA 6, HBD 5, PSA 129.33, QED 0.09
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: COHRGEBQHYPFKF-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 473.43, ALogP 3.94, HBA 6, HBD 2, PSA 106.92, QED 0.41
Compound (SMILES): Cc1cccnc1C(=O)NCc1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1
InChIKey: WLYUZPKEGSYGKQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.9, ALogP 4.26, HBA 4, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: LLHCZRZPFNERQC-NYDSKATKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 592.51, ALogP 2.94, HBA 7, HBD 3, PSA 133.64, QED 0.38
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(OC)nc(OC)n1
InChIKey: AXYLUZSRGZMBLF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 761.91, ALogP 3.55, HBA 15, HBD 4, PSA 188.3, QED 0.15
Compound (SMILES): NC(=O)CNCc1ccc(OCc2ccccc2F)cc1
InChIKey: VDUBWSLJKLQOKN-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.32, ALogP 1.98, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC(C)Oc1cc(N2CC(F)(F)OC(F)(F)C2)nc2c(-c3ccn[nH]3)nccc12
InChIKey: IHYHSWHZIKRMOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.36, ALogP 3.83, HBA 6, HBD 1, PSA 76.16, QED 0.66
Compound (SMILES): Cl.c1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1
InChIKey: ZBPJOTASPXCCCA-GNPQZNTHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1341.2 nM (pChEMBL 5.869999885559082)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2nnn(-c3cc(F)c(-c4ccccc4F)c(F)c3)c2C1
InChIKey: NDMCJJCEXOEJLE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.36, ALogP 4.51, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(C)CC4)sc3c2)cc1
InChIKey: BZNBCROCSPOFSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.6, ALogP 3.97, HBA 6, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3cc(F)cc(F)c3[nH]2)c1
InChIKey: CXTBIVDGBDPUAT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 446.5, ALogP 4.75, HBA 5, HBD 3, PSA 86.88, QED 0.4
Compound (SMILES): O=C(NC12CC3CC(CC(Cl)(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: FZBUEYKPOIZTCH-VLWCACPTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using cyano(2methoxy naphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl)methylcarbonate as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 446.98, ALogP 4.7, HBA 3, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)n1
InChIKey: JJHBZOHYWZNURJ-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 3, PSA 75.86, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cs2)c1
InChIKey: XCNHULIUIMHZIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.52, ALogP 4.39, HBA 6, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): O=C(Nc1cccc(O)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: OJCRVFHKWZBLLA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 358.83, ALogP 3.54, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): C#CCNC(=O)c1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIKey: OHMBEUUABMUSQV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.41, ALogP 2.92, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(F)cccc2F)cc(OC)c1OC
InChIKey: LGVZQFTZVRFJMS-BQYQJAHWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 334.32, ALogP 3.89, HBA 4, HBD 0, PSA 44.76, QED 0.59
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2ccc(O)cc2)N1
InChIKey: PXMMYAPTQYLOIF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 358.39, ALogP 1.68, HBA 6, HBD 5, PSA 111.05, QED 0.48
Compound (SMILES): COc1ccc(CNCc2ccc(Oc3cccnc3)c(F)c2)cc1O
InChIKey: YBGUVUPWKZVPGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-DBD fused human PPARdelta (147 to 441 residues) expressed in HEK293T cells by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.38, ALogP 4.02, HBA 5, HBD 2, PSA 63.61, QED 0.67
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc(OC)c4)cc3c2=O)c1
InChIKey: OWXVWQJUNYEPRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 3.59, HBA 7, HBD 0, PSA 66.24, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
InChIKey: QARZRETYSAPLJA-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 455.95, ALogP 5.46, HBA 6, HBD 0, PSA 68.54, QED 0.32
Compound (SMILES): COc1ccccc1Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
InChIKey: OVEPLRQMCGSRTM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.42, ALogP 4.47, HBA 6, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): O=C(Nc1ccc([C@]2(C(=O)Nc3ccc(F)cc3)C[C@@H](O)C2)cc1)c1cccc(Cl)c1
InChIKey: NQRAWHJJNHZNJQ-PEPAQOBHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.89, ALogP 4.76, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): CCc1ccc2c3c1CCN3CCNC2
InChIKey: PMJQYEIJVQMJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 202.3, ALogP 1.71, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCOC)cn(Cc2ccccc2)c1=O
InChIKey: LTDMXYJCXCTKLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.38, ALogP 0.63, HBA 5, HBD 2, PSA 89.43, QED 0.72
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: XCGWZOOSJWALQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.38, ALogP 1.92, HBA 8, HBD 1, PSA 99.75, QED 0.76
Compound (SMILES): COC(=O)N1CCN(C(=O)c2ccc(-c3cnn4c(N)c(-c5ccccc5)c(NC5CC(C)(C)N(C)C(C)(C)C5)nc34)cc2)CC1
InChIKey: ZTIHSLVMCONHQU-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 624.79, ALogP 5.23, HBA 9, HBD 2, PSA 121.33, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: HAKMOWZBKMIOJH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 329.36, ALogP 3.67, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3cccc(=O)[nH]3)nccc12
InChIKey: FUFWEKYXOSMNMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.42, ALogP 2.61, HBA 6, HBD 1, PSA 80.34, QED 0.76
Compound (SMILES): Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIKey: SUNSLACFIOGRFF-VWLOTQADSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.63, ALogP 5.46, HBA 6, HBD 2, PSA 85.41, QED 0.36
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2cccc(C)c2)c1
InChIKey: DXHQCXCPTGVYHU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 373.41, ALogP 3.98, HBA 6, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)NC3(C)CN(C#N)C3)cc2)c1
InChIKey: MYALAVYPLKZVIG-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 357.44, ALogP 2.2, HBA 5, HBD 1, PSA 82.43, QED 0.83
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)Cc2ccc(cc2)OCCCCCNC1=O
InChIKey: ZBRJJUKVURYJIL-HECCNADXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 934.2, ALogP 2.57, HBA 11, HBD 8, PSA 233.77, QED 0.09
Compound (SMILES): C[C@H](CCCNCc1cccnc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: JOBNHTCITVIPCJ-OXQNSESWSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 508.79, ALogP 6.52, HBA 4, HBD 3, PSA 65.38, QED 0.29
Compound (SMILES): O=C1/C(=C/c2ccc(-c3nnn[nH]3)cc2)SC(=S)N1Cc1cccc(C(F)(F)F)c1
InChIKey: PFSUCLBTINMLSB-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 447.47, ALogP 4.29, HBA 6, HBD 1, PSA 74.77, QED 0.48