lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccccc1
InChIKey: GZDSGNKROKKCCU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.37, ALogP 4.27, HBA 3, HBD 2, PSA 59.14, QED 0.76
Compound (SMILES): CCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(C(=O)N(C)OC)c(F)c5)csc34)CC2)nc1
InChIKey: ORQUYIDENLOCBG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 522.61, ALogP 4.53, HBA 9, HBD 0, PSA 93.57, QED 0.33
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O
InChIKey: OIUTUDZPVAEFTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2.[Br-]
InChIKey: FRBSAUZZLIWNNT-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.52, ALogP 4.15, HBA 4, HBD 0, PSA 56.48, QED 0.42
Compound (SMILES): Cc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nn1
InChIKey: YWASLAPMFGBZQP-SNVBAGLBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.79, ALogP 3.74, HBA 6, HBD 1, PSA 98.34, QED 0.71
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1C(=O)CNCC21
InChIKey: XJMFPTCMAYQIDJ-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 557.08, ALogP 3.84, HBA 9, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2F)cc1F
InChIKey: CIPHSRORTHJLHG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 515.97, ALogP 4.84, HBA 6, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): Brc1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: DKZPVHDFXXVTMN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.39, ALogP 4.45, HBA 5, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): CCC(=O)NC1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIKey: MGXMSHAYYGXJLQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.36, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.87
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: HILOOKDXFHSXIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.33, ALogP 3.2, HBA 4, HBD 0, PSA 58.97, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: WLHWATPJJBBRHB-DMQBUCSQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1477.81
Compound (SMILES): CCCCCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: NEHZFWWDTWSDKX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.58, ALogP 4.17, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1ccccn1
InChIKey: UDMIVPRGUOSSFH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.42, ALogP 3.14, HBA 3, HBD 2, PSA 73.1, QED 0.51
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(C4CCC4)CC3)cc12
InChIKey: ZMNJYLKBNBDEIH-QFQXNSOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 431.58, ALogP 4.93, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C)cccc2NCCCn2ccnc2)cc1OC
InChIKey: DQCWNKZRDMROMY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.45, ALogP 4.38, HBA 5, HBD 1, PSA 48.31, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1F
InChIKey: YHWGRVDTEORPPJ-XSEHCYKFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase b using glucose-1-phosphate as substrate in presence of constant concentrations of glycogen and AMP
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.22, ALogP -3.35, HBA 8, HBD 5, PSA 145.01, QED 0.38
Compound (SMILES): CNC(C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: PUGNZMCPLRURSU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.46, ALogP 3.73, HBA 5, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1CCSCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BJSYLRVXSVDRPD-NKUQZCDQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1967.34
Compound (SMILES): c1ccc2c(-c3cncc(N4CCOCC4)c3)n[nH]c2c1
InChIKey: VACYBYJYADWCEU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): CC[C@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1C(=O)OC(C)(C)C
InChIKey: HZINPENBYYCNPV-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.13, HBA 5, HBD 2, PSA 121.62, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc2)cc1
InChIKey: NVCMLTPKKPDZGO-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 419.5, ALogP 1.59, HBA 5, HBD 4, PSA 124.6, QED 0.4
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1cc2cccc(O)c2oc1=O
InChIKey: AWVVNSTYMKDRQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: IRTLXYIOFBGNOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc3N)c2cc1OC
InChIKey: LNCWXTGZLVPWLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PHOSPHO-AKT IN-CELL WESTERN ASSAY: The resulting chemiluminescence was read with a Luminomitor within 10 minutes to minimize changes in signal intensity. After reading the chemiluminescence, the cells were washed 1× with wash buffer and 1× with PBS by plate washer. The plate was tapped onto paper towels to remove excess liquid from wells and air-dried at ambient temperature for 5 minutes.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 510.99, ALogP 3.68, HBA 11, HBD 2, PSA 125.47, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: NBLWKAUHCHUKOZ-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1011.33
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1ccccn1
InChIKey: KKUZNBPYLQBJGJ-HGYCFVDHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 453.63, ALogP 4.22, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): C[C@H](N)Cc1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: XHAUREOVZCXFMB-QMMMGPOBSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 285.27, ALogP 2.87, HBA 3, HBD 2, PSA 63.93, QED 0.91
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCCOC2)c1O
InChIKey: XNHQIKSDQDVANE-TYZXPVIJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.91, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1Cl.[Na+]
InChIKey: NLUMDBXKFFCVND-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.88, ALogP 3.7, HBA 7, HBD 3, PSA 135.79, QED 0.31
Compound (SMILES): CNCCN1CC(NCc2cccc(Br)c2)C1
InChIKey: XJTRJDJVJPHIJZ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.23, ALogP 1.44, HBA 3, HBD 2, PSA 27.3, QED 0.83
Compound (SMILES): O=C1CCCN1C(c1ccccc1)c1c(O)ccc2ccccc12
InChIKey: HQLPQRBVHRGTJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.39, ALogP 4.26, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): CCCCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: GBEURQHMSQQZGW-MMBXMCLJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 455.64, ALogP 6.97, HBA 2, HBD 2, PSA 49.33, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: YOUJEKIUQPRPHP-JEBHESKQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 516.65, ALogP 6.57, HBA 4, HBD 1, PSA 71.16, QED 0.27
Compound (SMILES): Cl.NCC1OB(O)c2cc(OCCCO)cc(Br)c21
InChIKey: WZUALTCQWGMNMV-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.96
Compound (SMILES): COC(=O)N[C@@H]1CC(C)(C)c2ccc(Nc3nc(NCC(F)F)c4occc4n3)cc2NC1=O
InChIKey: FIPLZUDZTBBURI-OAHLLOKOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.47, ALogP 3.99, HBA 8, HBD 4, PSA 130.41, QED 0.42
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(OC)nc(C)n3)CC2)c2cc[nH]c2c1=O
InChIKey: DKDFRNZFAZHONL-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.52, ALogP 2.36, HBA 7, HBD 1, PSA 96.35, QED 0.6
Compound (SMILES): Oc1c(C(Nc2ncccn2)c2ccccc2)ccc2cccnc12
InChIKey: HTUANJZXBHLBOJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.38, ALogP 3.93, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: DSFNDCSGZPQFHC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.43, ALogP 3.63, HBA 9, HBD 1, PSA 107.81, QED 0.4
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: VHQMQGFUKJJJQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.03, ALogP 4.9, HBA 3, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3F)c2)cc1C(=O)O
InChIKey: DDKVQMQLVDEEOL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.56, ALogP 7.51, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: OTPFLQQXFOYVOP-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.56, ALogP 4.31, HBA 6, HBD 0, PSA 85.27, QED 0.43
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21
InChIKey: OAZVHMYGOGQYLZ-GOSISDBHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.59, ALogP 5.06, HBA 6, HBD 2, PSA 64.52, QED 0.39
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: YDCCHZDGDMSTQT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by Lineweaver-Burk plot analysis
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 456.59, ALogP 2.45, HBA 6, HBD 3, PSA 117.94, QED 0.35
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: ZRNOFVLNBAYQHX-CLOONOSVSA-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 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 540.7, ALogP 4.59, HBA 9, HBD 1, PSA 87.99, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(C(F)(F)F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QYIXKZSSLXPWRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 552.6, ALogP 6.12, HBA 6, HBD 3, PSA 85.52, QED 0.21
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5Cl)CC4)c3)c12
InChIKey: CGYBDLADVICDCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.36, ALogP 5.48, HBA 4, HBD 4, PSA 112.9, QED 0.28
Compound (SMILES): CCCCC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC
InChIKey: XSJYMIQOODDHSU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 449.68, ALogP 7.2, HBA 3, HBD 1, PSA 42.23, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YCPPWBXGHRHAGM-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.56, ALogP 3.42, HBA 6, HBD 2, PSA 108.83, QED 0.41
Compound (SMILES): O=C1NC(=S)n2c1cc1ccc(Oc3ccccc3)cc1c2=O
InChIKey: XYZSHKDMRIJDRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 322.35, ALogP 2.67, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccc(Cl)cc2)nc2ccccc12)c1ccccc1
InChIKey: SUNCHESNZZMUTR-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 567.18, ALogP 7.5, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): O=C(Nc1cc(F)c(Cl)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: FPOZIKVHNOFZAH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.72, ALogP 4.2, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COc1ccccc1-c1ncc(N[C@@H](CO)c2ccccc2)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: ZEBYXZHDTZMGNC-SANMLTNESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.54, ALogP 5.75, HBA 5, HBD 3, PSA 83.06, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O)N[C@@H]1CCC=C1Cl
InChIKey: KYBYDILNMOZAPI-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.32, ALogP 3.7, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(OC(F)(F)F)ccc5o4)C[C@@H]3C2)c1
InChIKey: KSFWRTGGCRKLHJ-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 3918 nM (pChEMBL 5.409999847412109)
Descriptors: MW 498.47, ALogP 3.82, HBA 8, HBD 0, PSA 89.52, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: NGICBKLUYGHCJP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 596.58, ALogP 6.67, HBA 4, HBD 1, PSA 48.47, QED 0.21
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)NCCCC#N)C1
InChIKey: STIMBIXZKCCFKW-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 363.45, ALogP 0.65, HBA 6, HBD 3, PSA 126.8, QED 0.59
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(NCCc3ccncc3)c21
InChIKey: ZYOZICSBVGATBZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.42, ALogP 3.08, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cl.NCc1ccc(OC2CCCC2)c(Cl)c1
InChIKey: KKNFVVHIBRBLJO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 225.72, ALogP 3.12, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3cc(OCc4ccc5ccccc5c4)ccc32)cc1F
InChIKey: SRSGZHVAGYXPJF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 558.42, ALogP 5.89, HBA 6, HBD 1, PSA 90.29, QED 0.28
Compound (SMILES): O=c1c(/C=N/c2cc(F)ccc2O)coc2ccccc12
InChIKey: AOQLRAZQSWFOSS-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 283.26, ALogP 3.39, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): O=C1COC(c2ccc(/C=C/c3ccc(Cl)cc3)cc2)=NN1
InChIKey: VQJVZUBJSRJNND-OWOJBTEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.76, ALogP 3.32, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nnn[nH]3)o2)c(=O)[nH]c1=S
InChIKey: PVKNPGQAFNALOI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.61, ALogP 4.59, HBA 8, HBD 3, PSA 134.49, QED 0.27
Compound (SMILES): O=C1COC(c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)=NN1
InChIKey: WEQRSNAVBWLTCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.8, ALogP 1.95, HBA 5, HBD 2, PSA 96.86, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(Br)c3)cc1)C2.[Br-]
InChIKey: AWNPLHFRTYTIOH-ZIOFAICLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 451.34, ALogP 4.62, HBA 3, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O
InChIKey: DOZRTBBGLHWVLJ-TYVPALFGSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 2142.63
Compound (SMILES): CNCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIKey: SPSBLSUYVNKEHO-XRHLQHRESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 468.52, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): NC(=O)C12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIKey: NFCUMZHFYCWOFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.47, ALogP 1.97, HBA 3, HBD 2, PSA 83.63, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@H]4C(=O)O)cc3)ccc12
InChIKey: ZOCRWTIQNIUCSG-WOJBJXKFSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.42, ALogP 4.58, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC(C)(C)c1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: RBESUUPNLTTXDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 122.49 nM (pChEMBL 6.909999847412109)
Descriptors: MW 469.61, ALogP 5.52, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCC3)CC2)n1
InChIKey: XUFFJSHQBWPHFZ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417, ALogP 4.13, HBA 5, HBD 2, PSA 74.07, QED 0.71
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)OCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: XHMFWAPEEVXEAA-JOCSGSGBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 592.02, ALogP 4.49, HBA 10, HBD 4, PSA 178.04, QED 0.24
Compound (SMILES): Cn1nccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIKey: NBXSTMFMZXROLI-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.57, ALogP 4.06, HBA 8, HBD 0, PSA 102.98, QED 0.26
Compound (SMILES): CN1CCN(CCc2cn(S(=O)(=O)c3ccccc3Br)c3ccc(Br)cc23)CC1.Cl.Cl
InChIKey: DNTNKKSAYFYPNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.31, ALogP 4.19, HBA 5, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1
InChIKey: ZBGIEBBDSMCITM-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.42, ALogP 2.78, HBA 7, HBD 0, PSA 91.15, QED 0.57
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3C(F)(F)F)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: YLAZWMIHDJYMDS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 692.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.89, ALogP 7.58, HBA 2, HBD 1, PSA 37.91, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Sc1ccccc1Cl
InChIKey: OPKGTAFVJJSZJO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.19, ALogP 5.32, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2O)n[nH]1
InChIKey: ZGZSJXWPPJXGRU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.45, ALogP 2.63, HBA 7, HBD 4, PSA 149.96, QED 0.36
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2(C)O
InChIKey: BQYKGUJOFYMQBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 3.26, HBA 7, HBD 1, PSA 84.39, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-FMVIYNIGSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): N#CC1(c2ccc(Cl)cc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: BJESSHFYGZODNG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.84, ALogP 2.73, HBA 8, HBD 1, PSA 111.96, QED 0.72
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YDADIQKXUIAAAS-MHKGRQNNSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1310.72
Compound (SMILES): CC(C)(C)c1ccccc1Oc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: ZDMXNLBHRDKCMG-MHZLTWQESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 629.64, ALogP 5.77, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): COC(=O)NCCc1cccc2ccc(OC)nc12
InChIKey: WJPNWUVEDASJGE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 260.29, ALogP 2.14, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3nc(SCc4ccccc4)nn23)cc1
InChIKey: QADLBNXQBKZXHR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.78, HBA 6, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CCn1cc(CN2C[C@H](c3cn(C)c4ccccc34)[C@@H](N(C)C)C2)c(C)n1
InChIKey: QCLYWSQHSURFFC-IRLDBZIGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.53, ALogP 3.23, HBA 5, HBD 0, PSA 29.23, QED 0.7
Compound (SMILES): Fc1ccccc1-c1cccc2ncnn12
InChIKey: XGLNWMILUAPIFX-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 213.22, ALogP 2.54, HBA 3, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: GKIVSJMYGIMOBW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 529.79, ALogP 6.32, HBA 4, HBD 1, PSA 69.72, QED 0.21
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccccc1F)CC(=O)N2
InChIKey: QCHJCCBKJYHHQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.38, ALogP 2.59, HBA 7, HBD 2, PSA 110.61, QED 0.55
Compound (SMILES): Cc1cc(C)n(C(=O)c2coc(-c3ccc(F)cc3)n2)n1
InChIKey: AIQSBYGDGNLYMU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 285.28, ALogP 2.98, HBA 5, HBD 0, PSA 60.92, QED 0.73
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(OC)c(OC)c2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: XENVZLDKNZGEQS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 509.52, ALogP 5.64, HBA 9, HBD 1, PSA 104.94, QED 0.29
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)nc1
InChIKey: PSQVCGRXHZRWES-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.41, ALogP 2.77, HBA 7, HBD 2, PSA 94.54, QED 0.58
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Cc3cccc(F)c3)cc2c1
InChIKey: HHUOQHKKRABAQB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of recombinant GST-tagged mouse CLK4 using GRSRSRSRSRSR as substrate after 30 mins in presence of [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 329.4, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.71