lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)C1(CC[S+]([O-])CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: YQBHOZRQJCVMBM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 539.65, ALogP 4.24, HBA 5, HBD 1, PSA 102.43, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: KWILOUBHBQWVNT-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1121.68
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZSHYKDKXBISOU-OALUTQOASA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (63 to 466 residues) expressed in baculovirus infected insect cells using Ac-C(PT14)EVNLDAEWK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.39, ALogP 3.7, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): COCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: WKAYSVROGDFFJK-MIRNQTQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation counting analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 344.81, ALogP 1.91, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CN1CCN(C)c2cc(-c3n[nH]c(=O)o3)ccc21
InChIKey: AKGIMWQJPJQMLA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 246.27, ALogP 0.92, HBA 5, HBD 1, PSA 65.37, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: AYWKCNXUVSVHMI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.49, ALogP 4.59, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(N)=O)cnc2c1
InChIKey: LNRPZBJSQCNRJE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 369.43, ALogP 1.91, HBA 7, HBD 3, PSA 129.28, QED 0.61
Compound (SMILES): COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: MHRNVFQJUUXQIG-VIFUUBRESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of full length human N-terminal GST-fusion tagged IRAK4 expressed in baculovirus expression system using FAM-labelled peptide as substrate preincubated for 10 mins followed by substrate addition and further incubated for 1 hr in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 878.07, ALogP 5.52, HBA 12, HBD 5, PSA 204, QED 0.09
Compound (SMILES): CN1CCC2(CC1)CN(c1cc(C(=O)Nc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn1)C2
InChIKey: UOIYZSNGRVMMRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 3.31, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccc(OCc3ccccc3)cc2c1=O
InChIKey: PTBGLAAUSXAMMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.55, ALogP 4.77, HBA 5, HBD 1, PSA 71.78, QED 0.42
Compound (SMILES): Cl.N[C@H]1CC[C@H](Nc2ncnc3c(C(=O)Nc4c(Cl)ccc(NS(=O)(=O)Cc5ccccc5)c4F)csc23)CC1
InChIKey: BWSRGTUPOZUXOJ-BHQIMSFRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in baculovirus infected cells co-expresing CDC37 in presence of [gamma33P]ATP incubated for 60 mins by scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 589.12, ALogP 5.36, HBA 8, HBD 4, PSA 139.1, QED 0.22
Compound (SMILES): CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccccc1
InChIKey: BOHIDHFZQOGFHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 359.43, ALogP 3.44, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged SHP2 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C)C2
InChIKey: FEEPXYPBJLFPDV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme level, the following experiment was performed.In order to measure the inhibitory activity against the ALK, the compounds (2 μl) prepared in Examples 1 to 106 were added to Greiner 96 well round bottom plates, respectively, and the ALK enzyme (1 μl) and biotin-adhered peptide substrate (2 μl) were mixed for 15 minutes, and then, the plates were cultured. An ATP solution (5 μl) was added thereto, and then, a kinase reaction was performed at room temperature for 30 minutes. Streptavidin-adhered XL 665 (5 μl) and europium (Eu3+)-adhered anti-phosphotyrosine antibody (5 μl) dissolved in ethylenediaminetetraacetic acid solution was added to the reaction solution to stop the reaction, and cultured for 1 hour, and analyzed by using homogeneous time-resolved fluorescence (HTRF, Cisbio) The compounds were read in a wavelength range of 615/665 nm using a Wallac Envision 2103 instrument. The IC50 of each of the test compounds subjected to the above experiment was implemented using prism (version 5.01, GraphPad) software.Accordingly, IC50 of each of the compounds that reduce an ALK enzyme activity and a cell activity of L1196M (a non-small cell lung cancer cell including an ALK enzyme) to 50% was calculated, and as a result, it was found that all of the compounds prepared in Examples 1 to 106 according to the present invention had IC50 values of 0.01 μM or less.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 502.04, ALogP 4.8, HBA 8, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(C)(C)O)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CJZTYVZIOQGVJW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.61, ALogP 4.3, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): C[S+]([O-])c1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: JTNKTSPKIQWYKH-NKKYMYNVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 571.73, ALogP 5.5, HBA 6, HBD 3, PSA 122.83, QED 0.14
Compound (SMILES): Cc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cc(Cl)ccc3OC(F)F)c2n1
InChIKey: HPBYRLWZNDBJOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 418.79, ALogP 3.93, HBA 6, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: PZFYWPRLDKIIHM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 596.64, ALogP 3.53, HBA 8, HBD 5, PSA 179.8, QED 0.13
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1
InChIKey: TXWPVAOXWOMXBP-DSPABWSOSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 5.19, HBA 5, HBD 3, PSA 64.96, QED 0.34
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: BGTLVRGXNHAGGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.55, ALogP 4.75, HBA 7, HBD 2, PSA 99.27, QED 0.39
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIKey: OQLNXHNCAPATTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 549.66, ALogP 6.16, HBA 7, HBD 4, PSA 110.44, QED 0.17
Compound (SMILES): CN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5NS(C)(=O)=O)n4)cc3[nH]2)CC1
InChIKey: FCKKFYWNFKXOIH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.07, ALogP 3.61, HBA 9, HBD 4, PSA 131.17, QED 0.26
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CCN(c5ccncc5)C4)nc32)cc1
InChIKey: GDSSVNNRCKMPPZ-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant full length His6-GST fusion tagged ERK3 (1 to 721 residues) (unknown origin) using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.44, ALogP 2.3, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3n2)c1
InChIKey: QFBXODPIOCPWDU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.56, ALogP 5.43, HBA 7, HBD 3, PSA 125.13, QED 0.29
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: HCPKTDGXQOFGLL-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.89, ALogP 2.4, HBA 4, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIKey: VZHFJCNPAIRJSA-MYMUPAQMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP assessed as reduction in Abeta40 production incubated for overnight by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.56, ALogP 3.45, HBA 7, HBD 1, PSA 104.6, QED 0.7
Compound (SMILES): C[C@@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: ABWRUZQNZVGUGR-SYMSJMEQSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 678.62, ALogP 3.82, HBA 7, HBD 2, PSA 130.5, QED 0.34
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OC4COC4)cc2C3)oc(N2CCOCC2)c1
InChIKey: YWWWQQYKTOUASO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cells incubated for 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.53, ALogP 3.98, HBA 7, HBD 0, PSA 61.14, QED 0.47
Compound (SMILES): Cc1cnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: OPJPLRZLEOBGKD-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: KJBQAYDICLLOHW-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 1 (SINGLE PROTEIN), Mus musculus
UniProt: P42225
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT1 homodimer in mouse NIH3T3 nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640.6, ALogP 6.26, HBA 4, HBD 1, PSA 94.99, QED 0.18
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cncc2c[nH]nc12
InChIKey: JIRRPWVFUBYRKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 404.76, ALogP 3.86, HBA 5, HBD 3, PSA 108.58, QED 0.47
Compound (SMILES): Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1NC(=O)c1ccco1
InChIKey: VAEVWBOTTXZZNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGluR7 in presence of EC20 concentration of L-AP4 by calcium mobilization assay
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 368.36, ALogP 3.72, HBA 4, HBD 1, PSA 79.62, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PFSXDSDKHFWSFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 636.49, ALogP 3.77, HBA 8, HBD 2, PSA 133.38, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: KLQJTPJPUDKVBG-FARCUNLSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 339.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 327.29, ALogP 3.72, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1ccccc1
InChIKey: PPGVMDHDFFCWER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 5.87, HBA 5, HBD 1, PSA 67.6, QED 0.32
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc(C)n3C(C)C)ccn2)C1
InChIKey: HDSTXIMWVAEDEM-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.5, ALogP 3.47, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): Cc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: JGPDBMBAXJTZAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation after 15 mins by Alphalisa assay
Measurement: EC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.9, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Clc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: CMDAIEIUZXBLAW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc2cc(Cl)ccc2c1
InChIKey: QUGHLFHSMAECME-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.99, ALogP 4.62, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(O)(O)C2=O
InChIKey: PYUKMKNQONAROX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.19, ALogP -0.24, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIKey: UKBQFBRPXKGJPY-INIZCTEOSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of human MGAT3 using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into diacylglycerol preincubated for 30 mins followed by substrate addition and measured after 30 to 90 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.43, ALogP 2.64, HBA 8, HBD 1, PSA 108.35, QED 0.64
Compound (SMILES): CN(C)c1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: UMTUAIYAQNJXDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation after 15 mins by Alphalisa assay
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccnc7)ccnc6[nH]5)c4c3)c2)C1
InChIKey: KPDHMITYEMCUQL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 507.55, ALogP 6.07, HBA 5, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1C
InChIKey: KXYAKNGCDOJWIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 425.5, ALogP 4.88, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChIKey: XEWZOLATMUWHOY-DHKWPOFJSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): Nc1nn2c(-c3ccccc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QOOYRRCOJRNTCR-GHVJWSGMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 393.43, ALogP 3.04, HBA 8, HBD 2, PSA 141.09, QED 0.51
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCN2)cc1F
InChIKey: NPOOIZUMEMOPRO-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 390.89, ALogP 2.9, HBA 6, HBD 3, PSA 83.12, QED 0.71
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(OC(F)(F)F)cc1)CCNCC2
InChIKey: GGMVPOQERUVJGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by competitive radioligand binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.36, ALogP 3.72, HBA 4, HBD 1, PSA 39.08, QED 0.93
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)C1(O)O
InChIKey: GLMZVCJEVXJYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 257.04, ALogP 0.51, HBA 4, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): CN(C)c1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: WMUBFDAIHJEYNE-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 262.35, ALogP 1.99, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: YJTBAXTZTWXXOA-FIAULMPDSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production by pCRE beta-galactosidase reporter assay
Measurement: EC50 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 5200.17
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: CRGNYZQDBQIUFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.52, ALogP 5.48, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): c1ccc(OCCn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: CPMRZYYDMSAXSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for >=30 mins by fluorescence polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 5.33, HBA 4, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ncccn3c2=O)cc1Cl
InChIKey: LXLYKVPVSCITMT-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NC1CCCCC1
InChIKey: MVULQCLNWNITMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 286.42, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=c1oc2ccc(Br)cc2cc1/C(CS(=O)(=O)c1ccccc1)=N/Nc1ccccc1
InChIKey: LNJKREOJEOAVGI-YYADALCUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 497.37, ALogP 4.85, HBA 6, HBD 1, PSA 88.74, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: PRDBAMITAOOWDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 514.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 420.51, ALogP 1.3, HBA 5, HBD 2, PSA 95.74, QED 0.7
Compound (SMILES): Cn1cc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)n[nH]c3cn2)cn1
InChIKey: GBMZARAMVCEPLW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.42, ALogP 4.1, HBA 6, HBD 2, PSA 100.96, QED 0.46
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSCc1ccc(Cl)c(Cl)c1
InChIKey: TUGMJIARNOPFMQ-UMLKCODCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 406.29, ALogP 1.95, HBA 5, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)cc1
InChIKey: WSVZSZVSZTYTCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full-length PPARgamma (unknown origin) expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 4.68, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): C[S+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIKey: QYCCLUSYHJXDEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in cAMP production preincubated for 10 mins followed by adenosine addition and measured after 30 mins by EU-cAMP tracer based TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.67, ALogP 2.2, HBA 13, HBD 1, PSA 143.01, QED 0.25
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: RBZRCEPYYVFROZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Alpha Screen Assay: AlphaScreen is a bead-based, non-radioactive Amplified Luminescent Proximity Homogeneous Assay. The details are not described in this patent.
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 604.15, ALogP 5.43, HBA 8, HBD 4, PSA 128.35, QED 0.27
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)s2)c(F)c1
InChIKey: NVJBPADADLIRSJ-RTHLEPHNSA-N
Target: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at mouse FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 401.82, ALogP 3.09, HBA 4, HBD 3, PSA 79.46, QED 0.74
Compound (SMILES): CCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: VSQDOVCYPJDCLP-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.91, ALogP 5.73, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): CC1CCc2ccccc2N1CC(=O)N1CCCCC1
InChIKey: CYYRAGLOTVMQRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 272.39, ALogP 2.84, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JXWWZNPMQPMYET-DBJBKWJYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of BCRP-mediated multidrug resistance in human KBV cells assessed as mitoxantrone IC50 at 5 uM after 72 hrs in presence of mitoxantrone by MTT assay (Rvb = 1186.50 +/- 29.24 nM)
Measurement: IC50 = 1459.28 nM (pChEMBL 5.840000152587891)
Descriptors: MW 708.06, ALogP 7.91, HBA 8, HBD 3, PSA 114.32, QED 0.22
Compound (SMILES): C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: VMXYEGKTDZLBEU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 554.6, ALogP 4.14, HBA 7, HBD 2, PSA 128.17, QED 0.32
Compound (SMILES): COc1cccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C)cc3)nc12
InChIKey: LETXEVYKOCKAMK-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): c1cnc(Nc2nnc(-c3cccc4ccccc34)o2)nc1
InChIKey: XWDVGVZCDUPRMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.3, ALogP 3.42, HBA 6, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MZCCUQKOWUZLFX-JXSGGZGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.52, ALogP 4.33, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)c6)nc45)cc23)c1
InChIKey: VOQNQTFJRJTHLB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 646.71, ALogP 5.6, HBA 7, HBD 4, PSA 158.41, QED 0.16
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1
InChIKey: RQMDOQBXCRVCIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MRMSWYURKRGZIH-NWBNRONCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in mouse NG108-15 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1447.8
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)cc32)cc1
InChIKey: JWYCUNYGNQEQHR-VXGBXAGGSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant full length His6-GST fusion tagged ERK3 (1 to 721 residues) (unknown origin) using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 324.39, ALogP 2.12, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N7CCOCC7)c6)cc45)nc23)CC1
InChIKey: LSFBVJMPKITMEO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.59, ALogP 3.15, HBA 8, HBD 2, PSA 102.09, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LRXFEHJUJZDISP-VQHVLOKHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 582.8, ALogP 5.49, HBA 9, HBD 2, PSA 103.6, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1-c1ccccc1
InChIKey: XYLVZKXNIYAIQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 408.44, ALogP 2.82, HBA 5, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: REUWMHUXYSFQMA-XAYXJRQQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 590.48, ALogP 3.8, HBA 8, HBD 2, PSA 148.9, QED 0.19
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CTBDBTYOMWFUJL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.53, ALogP 3.13, HBA 10, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): O=C(/C=C/c1cc(Cl)cc(Cl)c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: MMRQAJBLVZTUQQ-ORCRQEGFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 305.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.2, ALogP 4.75, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc3ccccc3oc2=O)cc1
InChIKey: GCNLCIBHNCJZPP-HPNDGRJYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.58, ALogP 3.04, HBA 8, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JCYXABJMXXRCGK-KNYBTUCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-II from human DOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1287.58
Compound (SMILES): C=CCOC(C)(C)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: WVHBTMZMTSRPOP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.46, ALogP 5.09, HBA 7, HBD 2, PSA 84.85, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: SOKDPRRREPVZBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 641.73, ALogP 6.32, HBA 7, HBD 5, PSA 151.47, QED 0.12
Compound (SMILES): CCc1cc2c([C@H]3C[C@@H]3CN)c(OCCF)ccc2o1.Cl
InChIKey: ODNAZUDLMTZMNY-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 277.34, ALogP 3.41, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2c(O)ncnc21
InChIKey: PRDGKCXMHCGFJR-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human blood assessed as induction of type I IFNs incubated for 18 to 20 hrs by QUANTI-Blue assay
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): O=C(O)c1cc(F)c(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: KOKRGBJLKIGARP-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 658.57, ALogP 4.82, HBA 6, HBD 2, PSA 124.45, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NDEBXRMETNGIGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 171.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 514.6, ALogP 2.64, HBA 5, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ncnc2cn1
InChIKey: XHJLUGIAFPMOMZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1021.7 nM (pChEMBL 5.989999771118164)
Descriptors: MW 452.45, ALogP 4.89, HBA 8, HBD 2, PSA 124.29, QED 0.44
Compound (SMILES): CCN1CC2(CCN(CCc3cc(F)ccc3F)CC2)O[C@@H](C)C1=O
InChIKey: KALIKXMQWFLZKB-AWEZNQCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84