lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c2Br)cc1
InChIKey: ZJASFCDJZUTTCG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.18, ALogP 4.17, HBA 3, HBD 1, PSA 76, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(NC(=O)c3ccc4nc(C)ccc4c3)c2)cc1OC
InChIKey: FTGOUPOXQVQHPW-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 455.51, ALogP 5.37, HBA 5, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2ccc(CC(=O)NO)cc2)cc1
InChIKey: UBUHACGLYRFSSC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.5, ALogP 4.89, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): CCC(C)(C)C(=O)NC(CO)c1ccccc1
InChIKey: OSEBUAWBKNVUKG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 235.33, ALogP 2.27, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CNC2)C(=O)O
InChIKey: PGFCMMRTCMWFGC-YFKPBYRVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from recombinant homomeric rat GluA2 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 240.22, ALogP -2.45, HBA 6, HBD 4, PSA 130.21, QED 0.46
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccccc3)cc1)CCC2
InChIKey: CYKDKXNRUUOFKM-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.43, ALogP 2.64, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O
InChIKey: XEXMFSSSINTTTQ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.43, ALogP 1.2, HBA 9, HBD 1, PSA 103.81, QED 0.56
Compound (SMILES): COc1ccccc1N1C(=O)C2CN(C)C3(C(=O)c4ccccc4C3=O)C2C1=O
InChIKey: PEYAQGQDGWLEHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.4, ALogP 1.56, HBA 6, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(C)c1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: QGZOVUOHCCMRQN-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): CC(C)(C)Oc1ccc(OCCCn2ccc3ccc(OCC(=O)O)cc32)cc1
InChIKey: FCWRQHUQEMCTJM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 397.47, ALogP 4.75, HBA 5, HBD 1, PSA 69.92, QED 0.53
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)cc2n1
InChIKey: YBUFHSXYBABPHF-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 = 11.41 nM (pChEMBL 7.940000057220459)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](F)C2)c1
InChIKey: JXVFJUVZYOWAEO-HJIBZVINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.52, ALogP 5.44, HBA 6, HBD 1, PSA 74.6, QED 0.45
Compound (SMILES): CC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: QZJPRXQVLPKGFL-UHFFFAOYSA-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 372.87, ALogP 3.46, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: NENJFZKQHYXRDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to partial length wild-type human CDK19 (M1 to N360 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.51, ALogP 2.63, HBA 8, HBD 2, PSA 116.43, QED 0.56
Compound (SMILES): CO[C@H]1[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC(C)=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: RDJGLUJKTGSHFH-BHXPHGPDSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of ELAV1 (unknown origin)-ARE sequence of c-fos complex formation by fluorescence polarization assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 697.14, ALogP 5.45, HBA 11, HBD 5, PSA 189.78, QED 0.08
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: LUHGNQLUGTWNCL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.59, ALogP 4.86, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCCN1CCCCC1
InChIKey: LWZGTJKFXCZQDM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after 7 days by SRB assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.52, ALogP 5.04, HBA 3, HBD 0, PSA 25.24, QED 0.47
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1F)CC(=O)N2
InChIKey: XXTKRXOSKXBHLE-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.35, ALogP 2.6, HBA 6, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): Cl.NC[C@H]1OB(O)c2c3c(cc(Br)c21)OCCO3
InChIKey: LWCQHIWYAHBONZ-OGFXRTJISA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 299.92
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NCC(C)C)c(=O)c2ccccc21
InChIKey: XZZSHLVLUBWURB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.13, HBA 5, HBD 1, PSA 73.1, QED 0.74
Compound (SMILES): CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)n1.Cl
InChIKey: GBLRRACOKGGFKV-KFRMPOMZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.63, ALogP 2.15, HBA 7, HBD 4, PSA 120.42, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)o1
InChIKey: YJIFYABMCMRSLG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.95, ALogP 4.56, HBA 7, HBD 2, PSA 97.12, QED 0.36
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@H](O)c1ccccc1
InChIKey: FYDXCISEJYSSCH-QWIYEXKTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Rluc-tagged MOR receptor (unknown origin) expressed in human SH-5YSY cells co-expressing RGFP-fused to Gbeta1 assessed as increase in MOR/G beta1 protein interaction incubated for 5 mins in presence of coelenterazine by BRET assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 337.46, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CC(=O)O)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3
InChIKey: PDAJFSPSLFRVBS-WNJMFGOSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 515.53, ALogP 2.62, HBA 10, HBD 3, PSA 154.11, QED 0.43
Compound (SMILES): Cn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21
InChIKey: XITGWFXTPSSAOI-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.46, ALogP 3.09, HBA 6, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): O=C(O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: FTYFIFKVCSOYCK-HNNXBMFYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.71, HBA 3, HBD 2, PSA 78.76, QED 0.91
Compound (SMILES): Cl.Cl.N=C(N)Nc1cccc(CCc2cnc(N3CCOCC3)nc2)c1
InChIKey: ZBNDKTSKBUUOHC-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 1.4, HBA 5, HBD 3, PSA 100.15, QED 0.57
Compound (SMILES): N#C/N=C(/NCc1ccncc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ASRRFGROWMMFPV-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 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.44, ALogP 2.81, HBA 3, HBD 2, PSA 73.1, QED 0.51
Compound (SMILES): Nc1nc2c(ccn2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: QXAHFJWEEITXOQ-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 454.31, ALogP -0.69, HBA 8, HBD 6, PSA 210.22, QED 0.17
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-JKSUJKDBSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CCC(NC(=O)c1c(C)nn2cccnc12)c1ccc(OC)cc1
InChIKey: RRCYZPONFLROFU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 2.93, HBA 5, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: BRHHDIPEHOKFET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in mouse AtT20 cells by FLIPR membrane potential assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.55, ALogP 6.62, HBA 2, HBD 0, PSA 22, QED 0.4
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: WPUKUVWEENKYDH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 510.43, ALogP 6.06, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CCOC(=O)C[C@H]1NC(=O)[C@H](Nc2ccc3cc[nH]c(=O)c3c2)c2cc(C)c(c(C)c2)CCOC(=O)Nc2cccc1c2
InChIKey: HOFCWBQBUKWVBU-PQHLKRTFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 582.66, ALogP 5.21, HBA 7, HBD 4, PSA 138.62, QED 0.24
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)NCC2CC2)C1
InChIKey: RIJDUKQOVGDMLM-BETUJISGSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.46, ALogP 1.5, HBA 5, HBD 2, PSA 90.98, QED 0.79
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: HBUAOMASWHOWJB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.58, ALogP 3.67, HBA 9, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): COc1ccc2nc(CCc3ccc(O)cc3)c(=O)n(CC(=O)O)c2c1
InChIKey: JIQLWGFWOUGCAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.36, ALogP 1.98, HBA 6, HBD 2, PSA 101.65, QED 0.7
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCN(C)CC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: DATKIMBDADJJNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.86, ALogP 2.45, HBA 6, HBD 2, PSA 90.04, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(CNCC(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: FYKSUJGCXDMRJR-AWEZNQCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.37, ALogP 2.99, HBA 4, HBD 2, PSA 50.41, QED 0.81
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2scnc2c1
InChIKey: WGTAUAZHQSPFJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 468.48, ALogP 4.91, HBA 6, HBD 1, PSA 89.26, QED 0.43
Compound (SMILES): c1cncc(C2CCCN2c2ccnc3[nH]ncc23)c1
InChIKey: GXLJUNHCTWSKFY-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.32, ALogP 2.69, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CCCN1C(=O)c2c[nH]c(C)c2C1c1cc(OC)ccc1OC
InChIKey: CHWGBKSAEUXZHH-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 314.39, ALogP 3.3, HBA 3, HBD 1, PSA 54.56, QED 0.92
Compound (SMILES): Cc1c(C(=O)N2CCNCC2)nc2ccc(Cl)cc2c1O
InChIKey: VLYQPKMLKKUECS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 305.76, ALogP 1.95, HBA 4, HBD 2, PSA 65.46, QED 0.84
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3nccs3)c12
InChIKey: UFKYDGDJFQKPTF-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.41, ALogP 2.73, HBA 7, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: GVUNIJCXLHRUNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: YTABEFSMXOZGDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.57, ALogP 4.6, HBA 7, HBD 3, PSA 108.48, QED 0.39
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)CC(F)(F)F)c1O
InChIKey: JRRKEERQDVZONE-CYBMUJFWSA-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 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 445.46, ALogP 4, HBA 5, HBD 3, PSA 119.29, QED 0.47
Compound (SMILES): C[C@@H]1NS(=O)(=O)c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc21
InChIKey: BYXNEKGOGSKHAW-RWSFTLGLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 416.46, ALogP 1.18, HBA 8, HBD 3, PSA 152.13, QED 0.68
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)c1ccc4cccnc4c1O3)CCCC2
InChIKey: NCIGNKPCYCBEJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.46, ALogP 5.28, HBA 6, HBD 1, PSA 104.17, QED 0.31
Compound (SMILES): CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: SFMBSJPYTWPKHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.43, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1ccccc1
InChIKey: BEOSAMSFLBKFHO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=C(O)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: ITXOBXSGTZJLAO-AUWJEWJLSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 282.25, ALogP 2.71, HBA 4, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): Oc1ccc(N2CCNCC2)c2c1OCCO2
InChIKey: WEYXUHPIPVELRK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 236.27, ALogP 0.57, HBA 5, HBD 2, PSA 53.96, QED 0.75
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=C(C#N)C(=O)[C@](C)(C(=O)N6CCNCC6)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: FIEBWDDAAPQJSM-HACYNSBMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs by protease-enzyme coupled assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 559.8, ALogP 5.49, HBA 5, HBD 1, PSA 90.27, QED 0.43
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FVALVQHGLPFYII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 536.1, ALogP 5.56, HBA 3, HBD 1, PSA 100.48, QED 0.35
Compound (SMILES): CN(C)Cc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: LYCCCRFBRDLGGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.4, ALogP 2.87, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): CCCCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: VNEALUQKKBDJRV-HNCPQSOCSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 269.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FUZICFVENMICDB-CEHLQORISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 980.18, ALogP -2.69, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)ccc1O
InChIKey: NPRUUVFEPRWGIR-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 = 16740 nM (pChEMBL 4.78000020980835)
Descriptors: MW 426.47, ALogP 3.78, HBA 7, HBD 1, PSA 102.14, QED 0.3
Compound (SMILES): O=C(O)c1ccn(Cc2cc(Cl)cc3cc(-c4ccccc4)nn23)n1
InChIKey: YFIGFCKYLLZSPI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.78, ALogP 3.6, HBA 5, HBD 1, PSA 72.42, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(Br)c(=O)c3cc([N+](=O)[O-])ccc3n2C(C)c2ccccc2)cc1
InChIKey: PSVUMGIEAAGKDB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 463.33, ALogP 6.26, HBA 4, HBD 0, PSA 65.14, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: SLCMUVLWXWASLE-LVXPXGLXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 976.19, ALogP 0.95, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): COc1nn(C)c2nc(C)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: FLYAIDBRVTXUQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.26, ALogP 2.79, HBA 7, HBD 1, PSA 99, QED 0.72
Compound (SMILES): Cc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1
InChIKey: ZEFGFAQVPMQFOV-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 2, PSA 93.19, QED 0.8
Compound (SMILES): COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N
InChIKey: QZFHIXARHDBPBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate preincubated with compound followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.39, ALogP 2.56, HBA 9, HBD 3, PSA 146.86, QED 0.45
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: QXZUOAMZKBWIEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 582.63, ALogP 5.24, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: WNSRJXQPIDSREG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 525.02, ALogP 3.29, HBA 4, HBD 1, PSA 97.54, QED 0.47
Compound (SMILES): CN1C(=O)[C@@H](N2CCn3cc(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: JUALEUIYXKGCTF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2F)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: KWCKJKUOIWUTDQ-DHDCSXOGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 379.35, ALogP 3.14, HBA 6, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): CNc1nc(CCc2cccc(C(F)(F)F)c2)nc2sc(C(=O)O)c(C)c12
InChIKey: XIDWDVSULXYEOA-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 395.41, ALogP 4.54, HBA 5, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): Nc1cccc(-c2cc3c(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)ccnc3[nH]2)c1
InChIKey: PXUHHEWBVGCUHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.5, ALogP 6.68, HBA 3, HBD 3, PSA 83.38, QED 0.26
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccncc4F)cc3)c(N)c2c1C
InChIKey: USZMUFRQMYZEIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: ARVZLECTZXPEOZ-SQEWALACSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 503.51, ALogP 4.14, HBA 8, HBD 4, PSA 138.46, QED 0.16
Compound (SMILES): CCCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: CXYVCHMLOQHQAD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.32, ALogP 2.41, HBA 6, HBD 1, PSA 101.03, QED 0.79
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC4CC3CO4)cc2)cn1
InChIKey: ZZZRHFQPNAABMT-QPJJXVBHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.5, ALogP 3.11, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COCCCc1ccc2oc(-c3ccc(OC)c(OC)c3)cc2c1
InChIKey: CUEPJIGXQLIOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 5 mins followed by addition of NADPH generating system measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.39, ALogP 4.7, HBA 4, HBD 0, PSA 40.83, QED 0.59
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)NCC3CC3)cc2)o1
InChIKey: YWBFTDLFWVCLTC-UCQKPKSFSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 469.5, ALogP 4.59, HBA 5, HBD 2, PSA 112.21, QED 0.49
Compound (SMILES): C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: NPTUUUXCZCQNQS-QGHHPUGFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: AlphaScreen Assay: The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. Biochem. 2003, 314, 260-265), with the following modifications: Typically 3 or 4 nM ADAMTS-4 or 2.1 nM ADAMTS-5 is incubated with 80 nM 43-mer peptide substrate+/- inhibitors (1% final DMSO concentration) for 3 hours at room temperature in a white non-binding surface 96 well plate (Corning 3990). Inhibitors are serially diluted 3-fold and tested at final starting concentrations of up to approximately 100 uM. The assay is then quenched with a cocktail containing EDTA (62.5 mM), 50 mM Tris(hydroxymethyl)aminomethane (Tris), (pH 7.5), 10 mM calcium chloride, 100 mM sodium chloride, 0.2% Brij 35 (main component of polyoxyethylene (23) lauryl ether), 0.1% Bovine Serum Albumin (BSA), BC3 monoclonal antibody hybridoma supernatant (1:2000 final dilution), streptavidin conjugated donor beads and anti-mouse IgG conjugated acceptor beads.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.37, ALogP 1.99, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCC(OC)CC1
InChIKey: SGWJIKDTFAMBBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 675.83, ALogP 7.03, HBA 7, HBD 3, PSA 121.77, QED 0.16
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc([N+](=O)[O-])cc1)CCCC3
InChIKey: FFTZJCPQMCPFSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 471.51, ALogP 4.95, HBA 7, HBD 1, PSA 117.58, QED 0.32
Compound (SMILES): CNc1ncc(-c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2)c(OCC2CCNCC2)n1
InChIKey: VGKLVFCTMOWYFK-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 471.57, ALogP 3.37, HBA 7, HBD 4, PSA 116.85, QED 0.31
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIKey: DRKYMKSMHOHHEL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 460, ALogP 4.37, HBA 4, HBD 3, PSA 85.43, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)cc1
InChIKey: LEMNSKBYKUNCKK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.57, ALogP 5.65, HBA 4, HBD 1, PSA 58.36, QED 0.43
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: OXHKHNQYCDYUIU-AQPYCOETSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 459.92, ALogP 1.44, HBA 10, HBD 3, PSA 122.39, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2cn(Cc3ccc(C(=O)NO)cc3)c3cc(OC)ccc23)cc1
InChIKey: KKWPIIHAEQLTFH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 157.62 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.46, ALogP 4.06, HBA 6, HBD 2, PSA 89.79, QED 0.26
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)[C@H](Cn2ccc(-c3ccc(F)cn3)n2)C(C)C)c1
InChIKey: GPFFQAUSOZQYDP-HSZRJFAPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.52, ALogP 3.77, HBA 7, HBD 0, PSA 81.73, QED 0.43
Compound (SMILES): CN(CC/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: UBNYNQXVYQNBMC-HAAWTFQLSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.54, ALogP 6.21, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc3c(=O)cc(C)oc23)C(C(=O)C(F)(F)F)=C(C)N1
InChIKey: BWKNNRXAIUONKR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 449.43, ALogP 4.42, HBA 6, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): C[C@@H](O)[C@H](NC1CCN(C)c2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: YFXURWAWGKKGLL-WHOIASELSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.59, ALogP 1.64, HBA 7, HBD 4, PSA 97.3, QED 0.28
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)CC1
InChIKey: JHYVPQOVIVDZRZ-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 in presence of 5 mM ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 2.79, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)[C@]12C[C@H]1c1cc(F)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n1C2
InChIKey: IYKTUJNOKVZLNX-VSBZUFFNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human hepatocytes assessed as induction of CYP450 expression
Measurement: EC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 644.81, ALogP 5.51, HBA 6, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccc(N(C)C)cc1
InChIKey: MQPPCICBWWFPGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 504.7, ALogP 6.65, HBA 6, HBD 1, PSA 53.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DBJNIOGZPFNYDH-YGJRDZFESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1848.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)C(C)C)C(N)=O
InChIKey: GFBXJMGUPMETHS-YVMJPKMFSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 1082.31