lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2[nH]ncc2c1
InChIKey: CVBWHHKUUGWTMS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 315.29, ALogP 1.92, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C(=O)[O-])(n2cc(OCC3CCCCC3)nn2)C[C@H](O)[C@H]1NC(=O)CO.[Na+]
InChIKey: PLNSRQYWFDXALK-WSQSDIMESA-M
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to recombinant human CD22d1-3-Fc expressed in 293T cells by surface plasmon resonance assay
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 697.74, ALogP 0.05, HBA 13, HBD 8, PSA 245.82, QED 0.11
Compound (SMILES): CN1Cc2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O
InChIKey: OACUBEYOUYNZNZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 325.37, ALogP 4.54, HBA 1, HBD 2, PSA 51.89, QED 0.43
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(O[C@@H]4CCN(CC(F)F)C4)cc2C3)oc(N2CCOCC2)c1
InChIKey: VYPJIEHUDAVBLF-JOCHJYFZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.61, ALogP 4.92, HBA 7, HBD 0, PSA 55.15, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(Oc3ccccc3C(F)(F)F)C2)n1
InChIKey: ABEOJZVPYJLYGA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.33, ALogP 3.16, HBA 5, HBD 1, PSA 75.55, QED 0.89
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C3COC3)CC2)n1
InChIKey: KCPBEGLEDVYMAX-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.55, ALogP 2.21, HBA 7, HBD 0, PSA 57.62, QED 0.75
Compound (SMILES): COC[C@H](C)N1Cc2cc(-c3cnc4[nH]cc(-c5ccncc5)c4c3)cc(C)c2C1=O
InChIKey: ZCXWQHZFLDNAKH-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.49, ALogP 4.59, HBA 4, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(NC(C)=O)c(OCc2ccccc2)c1
InChIKey: PBHOYPMCFAFPFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.37, ALogP 2.97, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(C)OC(=O)C4CCCC4)cc3F)c2cc1OC
InChIKey: KOAHBTFKUNOPRM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 52.86 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.51, ALogP 5.24, HBA 7, HBD 1, PSA 95.98, QED 0.44
Compound (SMILES): CCC(=O)N(CCN1CCC(c2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: UZWLQRWIOFTOMF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 366.51, ALogP 4.32, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CCC(=O)Nc1cccc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)c1
InChIKey: FRUSAMZWQVAJHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.49, ALogP 5.94, HBA 5, HBD 2, PSA 79.8, QED 0.37
Compound (SMILES): C#CCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(Cn2c(=O)[nH]cc(F)c2=O)cc1
InChIKey: JCOASCNVBYWUAN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full-length C-terminal Hsi-tagged HSP90alpha (1 to 732 residues) expressed in Escherichia coli measured after 2 to 3 hrs by FITC-labeled geldanamycin probe based fluorescence polarization assay
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 451.45, ALogP 2.54, HBA 6, HBD 3, PSA 115.63, QED 0.5
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4cnc(C(F)(F)F)nc4)cc23)c1F
InChIKey: XDGFIEFYQNISAQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.45, ALogP 4.09, HBA 7, HBD 2, PSA 130.59, QED 0.27
Compound (SMILES): O=C(CCC(=O)c1ccc(Br)cc1)NC1CCN(C2CCCCC2)CC1
InChIKey: JUFISKNMLDURBH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.38, ALogP 4.33, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIKey: ZINQKEIMTDJCFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.57, ALogP 5.98, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=[N+]([O-])CC(c1c(-c2ccccc2)[nH]c2ccccc12)C1CCCCC1
InChIKey: NTWTVTIDTIARLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 1897 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.45, ALogP 5.78, HBA 2, HBD 1, PSA 58.93, QED 0.47
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)c(Cl)c1C(C)(C)C
InChIKey: GRRDBASZYLPJLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.9, ALogP 3.52, HBA 4, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: DQPGRVQMPBTJJB-AXKOFXMCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.57, ALogP 3, HBA 6, HBD 2, PSA 81.59, QED 0.72
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C2CC2)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIKey: WSJZBXXQVPZXIT-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide recruitment by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 641.72, ALogP 7.24, HBA 6, HBD 0, PSA 87.98, QED 0.18
Compound (SMILES): Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1CC(C)C
InChIKey: OEUCCJMNTOSYPJ-JQWIXIFHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 300.36, ALogP 1.98, HBA 4, HBD 2, PSA 91.5, QED 0.9
Compound (SMILES): COc1ccc([C@@]23N(C)CC[C@]2(O)c2ccccc2N3C)cc1
InChIKey: QRHOGPZEQJAOTD-OALUTQOASA-N
Target: GABA-A receptor; GABA-A site (alpha1/beta2 interface) (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulator activity at human alpha1beta2S GABA-A receptor expressed in Xenopus laevis oocytes assessed as change in GABA EC50 at 40 uM by two electrode voltage-clamp assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.4, ALogP 2.52, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCC1CCC1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: TXXWBULQPHXCHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 446.43, ALogP 4.44, HBA 4, HBD 3, PSA 96.11, QED 0.52
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(F)(F)F
InChIKey: UCTWAZGVKXHMRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 187.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 321.34, ALogP 2.59, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): O=c1ccoc2ccc(OCCN3CCCCCC3)cc12
InChIKey: QRCSWNUMGVOHSM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): CN1Cc2cc(O)ccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: QMRNEPSVIJNUMK-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.4, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: HPBWDZVXFSTVMR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 20 mins in presence of activated DNA followed by 32P-NAD+ addition and further incubated for 2 hrs by chemiluminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 876.99, ALogP 4.47, HBA 10, HBD 4, PSA 211.05, QED 0.08
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Nc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1
InChIKey: HJCORAKOKHFQME-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition on PI3K Kinase Activity: The activity of purified kinase was detected with Kinase-Glo® Plus kinase luminescent assay by measuring the amount of the remaining Kinase in the solution after the kinase reaction was completed. Kinase reaction was performed in a 384-well white plate (Greiner), 1 μL of tested compound or control DMSO was added into each well containing 5 μL reaction buffer [10 mM Tris-HCl pH 7.5, 50 mM NaCl, 3 mM MgCl2.1 mM DTT (dithiothreitol), 0.05% CHAPS (3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate, 3-(3-cholaminopropyl)-dimethylamino-1-propanesulfonic acid), and the reaction buffer was supplemented with 12 μM of substrate, D-myo-Phosphatidylinositol-4,5-bisphosphate (4,5-phosphatidyl inositol diphosphate) and 2 μM ATP (adenosine triphosphate). And then 4 μL reaction buffer containing 62.5 nM PI3Kα or non-PI3Kα control was added to initiate the kinase reaction. After reaction was performed for 1 hour at room temperature, 10 μL of Kinase Glo-Plus mixture was added and incubated for 1 hour to quench the reaction. The chemiluminescence value was detected with EnVision 2104 multifunctional microplate reader (Perkinelmer).
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 677.69, ALogP 3.51, HBA 10, HBD 2, PSA 137.3, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4O)ncnc32)cc1
InChIKey: XQUCIQZTYLFDGB-VVEOGCPPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 518.99, ALogP 4.54, HBA 8, HBD 3, PSA 135.49, QED 0.22
Compound (SMILES): Cc1cccc(C(=O)n2nc(-c3ccccn3)nc2N)c1
InChIKey: LGYDKGKNEZTQLV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 279.3, ALogP 1.92, HBA 6, HBD 1, PSA 86.69, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JJJPXRSQEGVMDC-JXQORBLLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 4166.64
Compound (SMILES): CCCCNc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: SFOVBSMHIWSYDL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.43, ALogP 4.97, HBA 5, HBD 2, PSA 73.63, QED 0.59
Compound (SMILES): Cc1nc(CN2CCC(C)C2c2ccccn2)cc(N2CCN(C)CC2)n1
InChIKey: ROEOAVPEGYPWNM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.51, ALogP 2.51, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(-n6cccn6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: KHCPRQYCHBAKOZ-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 595.64, ALogP 3.69, HBA 10, HBD 2, PSA 145.56, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: SNCCWGKUPVEQRT-PZKZGSKYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 29569 nM (pChEMBL 4.53000020980835)
Descriptors: MW 1166.25
Compound (SMILES): c1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2
InChIKey: ZQWGOPOBEHTGBB-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 296.33, ALogP 2.22, HBA 6, HBD 1, PSA 60.68, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)N(C)CCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: JAJQGAQWIYQLJV-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.45, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): NCc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cc1
InChIKey: GUYPCGVXBGOSLK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 367.37, ALogP 5.37, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): CC#Cc1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1
InChIKey: FVUXILPOWJJNJH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 550.64, ALogP 4.4, HBA 7, HBD 2, PSA 128.17, QED 0.31
Compound (SMILES): COc1cccc2sc(NC(=O)C(c3ccccc3)S(=O)(=O)O)nc12
InChIKey: ZQGVENSHMGOPGV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.43, ALogP 2.87, HBA 6, HBD 2, PSA 105.59, QED 0.66
Compound (SMILES): COCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIKey: WVOHMJUIXOIMSP-JYFHCDHNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.56, ALogP 4.91, HBA 4, HBD 1, PSA 70.08, QED 0.48
Compound (SMILES): CNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1CO[C@H]1CC[C@@H](c2cccc(F)c2)CC1
InChIKey: XNWYHWRAYIPYKI-XEGUMIITSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as increase in intracellular Ca2+ mobilization by measuring IP3 production incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 457.57, ALogP 2.52, HBA 5, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)n1
InChIKey: YBZBNLGCHZNHLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.52, ALogP 4.42, HBA 8, HBD 4, PSA 113.09, QED 0.49
Compound (SMILES): C[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc(F)ccc1-n1cccn1
InChIKey: NWHCWMITPAFCOH-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 391.41, ALogP 3.38, HBA 6, HBD 2, PSA 109.05, QED 0.54
Compound (SMILES): Cn1ccc2c(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: FKLIOVPUBSURNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.47, ALogP 4.18, HBA 7, HBD 2, PSA 97.87, QED 0.52
Compound (SMILES): C#Cc1nc(Nc2cccc(CC(=O)NC)c2)nc2[nH]cnc12
InChIKey: OWMQEJLNUZKFOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 306.33, ALogP 1.37, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): COc1ccc(CN(C(=O)c2cc(C(C)C)c(O)cc2O)c2ccc(Cn3c(=O)c(F)cn(C4CCCO4)c3=O)cc2)cc1
InChIKey: HFLUMCJMFGYHAX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full-length C-terminal Hsi-tagged HSP90alpha (1 to 732 residues) expressed in Escherichia coli measured after 2 to 3 hrs by FITC-labeled geldanamycin probe based fluorescence polarization assay
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 603.65, ALogP 4.9, HBA 9, HBD 2, PSA 123.23, QED 0.28
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4cccc(N(C)S(C)(=O)=O)c4)n3)S2)CC1
InChIKey: XHFIOWBFGMRGDI-UNOMPAQXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 505.69, ALogP 3.11, HBA 8, HBD 1, PSA 94.97, QED 0.6
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: TWJIPCHJNJKAHS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 549.86, ALogP 7.64, HBA 5, HBD 2, PSA 92.47, QED 0.19
Compound (SMILES): CCCS(=O)(=O)NCc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1OC
InChIKey: UPGITVUUJFWGDH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 495.65, ALogP 3.25, HBA 7, HBD 3, PSA 109.58, QED 0.42
Compound (SMILES): Nc1nn(C(=O)C2CC2)c2ncccc12
InChIKey: VLBAYDYCKOYLFO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 202.22, ALogP 1.06, HBA 5, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2CO)n1
InChIKey: PTNGECQUMLKSMU-VXGBXAGGSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.45, ALogP 0.88, HBA 10, HBD 2, PSA 122.75, QED 0.7
Compound (SMILES): CN(C)CCCOc1ccc2nc3c(nc2c1)N(CCCN(C)C)CC1c2ccccc2CCN31.Cl.Cl
InChIKey: YYUCRLALELTPGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at full length human PPARG expressed in African green monkey COS7 cells assessed as increase in receptor activation incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.65, ALogP 3.84, HBA 7, HBD 0, PSA 47.97, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(CC4CCCCC4)=N\S(=O)(=O)Cc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: GVONNHQEIRTNBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 44.37 nM (pChEMBL 7.349999904632568)
Descriptors: MW 609.7, ALogP 7.63, HBA 6, HBD 1, PSA 99.11, QED 0.15
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4Cl)cc23)c1F
InChIKey: WSIXGYDWSZWNIM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.92, ALogP 4.94, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): O=P([O-])(O)C(O)(Cn1nncc1-c1ccccc1)P(=O)([O-])O.[Na+].[Na+]
InChIKey: KKODLZJOEMOGNY-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MIA PaCa-2 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.18, ALogP -0.05, HBA 6, HBD 5, PSA 166, QED 0.46
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3C2)cc1)c1ccccc1
InChIKey: FNCIICNCHZMRLD-DHKWPOFJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.6, ALogP 5.45, HBA 4, HBD 2, PSA 52.93, QED 0.4
Compound (SMILES): Cc1nn(C)cc1-c1nn2c([C@@H](C)c3ccc4ncccc4c3)nnc2s1
InChIKey: NKVYDBNTELEPBO-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.46, ALogP 3.59, HBA 8, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: HGGFDAILTPISDF-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 502.55, ALogP 4.75, HBA 10, HBD 1, PSA 146.69, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: MGDUVZCMXVPBFU-YGXYGYJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 696.85, ALogP 1.73, HBA 6, HBD 7, PSA 212.6, QED 0.07
Compound (SMILES): Cc1cc(N(C)C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: BTTJCRPRTMNCMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.44, ALogP 3.4, HBA 7, HBD 0, PSA 62.7, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: QLAAJZIERJKCRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 406.28, ALogP 3.77, HBA 5, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): O=C(Nc1ccc2cnccc2n1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: IBDDMLHLHUWMJA-RBUKOAKNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KRRRLSSLRA as substrate incubated for 75 mins in presence of ATP and DTT by Kinase-Glo luminescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.5, ALogP 3.57, HBA 6, HBD 2, PSA 113.94, QED 0.47
Compound (SMILES): CC(C)N1c2cc(Nc3ncc(Cl)c(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: XSORNHYQCJBFAK-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 472.98, ALogP 5.67, HBA 6, HBD 1, PSA 74.25, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)CSCC(=O)N1
InChIKey: NYSJVQRKVUDTDH-YMIACHLBSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 4251.99
Compound (SMILES): Cn1cc(C(=O)c2nc3ccc(F)cc3n2C)c2cccc(F)c21
InChIKey: GZWDPKFZWIXEQI-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 325.32, ALogP 3.57, HBA 4, HBD 0, PSA 39.82, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: WMEHEUDQYHBJHM-WDMLACRYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 3708.25
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5cccc(F)c5)CC4)CC3)c2c1
InChIKey: YOVTVIMYIRQCRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 521.64, ALogP 2.85, HBA 5, HBD 1, PSA 72.12, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncnc3ccc(-c4ccc(Cl)nc4)cc23)c1
InChIKey: SJQKXXSARPNKNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 401.86, ALogP 5.21, HBA 5, HBD 2, PSA 79.8, QED 0.35
Compound (SMILES): O=c1[nH]cc(-c2cccc(O)c2)c2nccn12
InChIKey: WGNLYANNJGXTDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 227.22, ALogP 1.4, HBA 4, HBD 2, PSA 70.39, QED 0.66
Compound (SMILES): CN1CCC(O)(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
InChIKey: MHTMKEIVWWFYRW-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.55, ALogP 3.73, HBA 8, HBD 2, PSA 87.05, QED 0.61
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OCCN4CCC(F)(F)CC4)cc2C3)oc(N2CCOCC2)c1
InChIKey: ZPTWTJJPTQLASI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 540.63, ALogP 5.31, HBA 7, HBD 0, PSA 55.15, QED 0.33
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(C#N)c(C3=CCNCCC3)c2)n1
InChIKey: UUFAYOSBAHOCOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.43, ALogP 3.21, HBA 6, HBD 3, PSA 85.66, QED 0.8
Compound (SMILES): NS(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: PTMVAXIURPPRBZ-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 19.88 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.3, ALogP 1.16, HBA 8, HBD 4, PSA 158.97, QED 0.21
Compound (SMILES): N#CCc1ccc(-c2cccc3ccncc23)cc1
InChIKey: VIKXCGPZKMDDCE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 244.3, ALogP 3.97, HBA 2, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(OC3CCNC3)c2)c1
InChIKey: KZUHMJVXTGQROA-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.92, ALogP 4.63, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: NXPRYGHDLUCKIY-RXVGRZFWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 4253.79
Compound (SMILES): Cc1ccnc(NC(c2ccccc2)c2oc(CO)cc(=O)c2O)c1
InChIKey: LUTGZLXZDBXVSC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.36, ALogP 2.74, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): CCCCCCCCCCCCNC(=O)C(F)(F)F
InChIKey: GDHYSHGLRHWHDX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 4.59, HBA 1, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): Cc1ccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)cc1
InChIKey: GVKZTDRSCODZBO-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.35, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)c2ccccc2)cc1
InChIKey: GFIKKAGWEJEVJE-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 612.73, ALogP 5.43, HBA 6, HBD 3, PSA 113.93, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: KIGTWRVCUHXYDH-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 4.03, HBA 6, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](O)C3)co2)ccn1
InChIKey: SJHNWSAWWOAWJH-MRXNPFEDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 491.51, ALogP 2.24, HBA 11, HBD 2, PSA 142.88, QED 0.42
Compound (SMILES): Cc1c(F)ccc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: AZWYXGHYTWATCV-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 414.44, ALogP 3.83, HBA 7, HBD 2, PSA 109.1, QED 0.53
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCc3ccccc3)ccc12
InChIKey: QBGFAIHORBIVJZ-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.52, ALogP 4.22, HBA 5, HBD 2, PSA 71.7, QED 0.39
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4ccncn4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: HPKHSLPHCPLSQM-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 425.5, ALogP 3.5, HBA 7, HBD 1, PSA 102.3, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1cnc(-n2cccn2)nc1O)c1ccccc1
InChIKey: ZEGJPLILELCCOE-LLVKDONJSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 309.33, ALogP 1.86, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: LQEAGUMJDIWZGQ-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.36, ALogP 2.96, HBA 6, HBD 1, PSA 86.11, QED 0.68
Compound (SMILES): Cc1nc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cs1
InChIKey: TYJZLXZHLOAYGI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 633.75, ALogP 5.19, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cccnc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: AHQHOYXMLVDGGM-OALUTQOASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.58, ALogP 4.53, HBA 10, HBD 3, PSA 114.31, QED 0.34