lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIKey: JGLLXXRUZXVXCF-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 323.36, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(C#CC3CC3)ccc2OC1C(F)(F)F
InChIKey: FGTLTMDWLCCRDK-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 309.24, ALogP 3.39, HBA 3, HBD 0, PSA 52.37, QED 0.45
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: NTCHZVRISYTFPD-UXHICEINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 600.67, ALogP 5.18, HBA 8, HBD 0, PSA 93.45, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(-n3ccc4cnc(Nc5cc(F)c(O)c(F)c5)nc43)cc2)CC1
InChIKey: HFYKPLLUZVWVOL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.47, ALogP 3.9, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): O=c1c(O)c(-c2ccc(Cl)c(Cl)c2)oc2c3c(ccc12)OCN(Cc1cccc(F)c1)C3
InChIKey: YHKREPOFPNSZAL-UHFFFAOYSA-N
Target: DEP domain-containing mTOR-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TB45
Assay: Binding affinity to fluorescent labelled DEPTOR (unknown origin) incubated for 10 mins by microscale thermophoresis assay
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 472.3, ALogP 5.96, HBA 5, HBD 1, PSA 62.91, QED 0.4
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WMIOPMXBAJQACL-XSFVSMFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 486.34, ALogP 4.76, HBA 5, HBD 2, PSA 100.54, QED 0.37
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3ccc(C(F)(F)F)cc3)c2C1=O
InChIKey: YIEOSEOBMZSYRS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 161.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 606.6, ALogP 4.33, HBA 6, HBD 2, PSA 111.81, QED 0.32
Compound (SMILES): COC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1
InChIKey: RYQLOXSFWZRULL-PUNRVBMASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.67, ALogP 7.52, HBA 4, HBD 0, PSA 44.76, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(I)c1)c1ccncc1
InChIKey: XCRFBBDNAKXYMC-WOJGMQOQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 379.2, ALogP 3.15, HBA 3, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): Cc1cccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: LGQFRQGMCBUHKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.6, ALogP 3.94, HBA 6, HBD 2, PSA 72.36, QED 0.33
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccco1)CC2
InChIKey: XTBBKBBXJPQUKJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 331.8, ALogP 3.1, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4ncoc4c3)cccc21
InChIKey: GZUBMWVPSDMWHE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 413.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.49, ALogP 3.24, HBA 7, HBD 2, PSA 91.49, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1
InChIKey: JVYLCRKYESJPQC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.51, ALogP 3.49, HBA 7, HBD 2, PSA 92.27, QED 0.49
Compound (SMILES): O=C(NC1(c2ccc3c(n2)CCN3c2ccnc(C(F)(F)F)n2)CCC1)c1ccc(Cl)cc1
InChIKey: VGGFGUBBSFESIW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.89, ALogP 5.05, HBA 5, HBD 1, PSA 71.01, QED 0.57
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(CCO)cc3)cc2[nH]1
InChIKey: XNHCMTSVDWNTBD-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 377.49, ALogP 3.1, HBA 3, HBD 4, PSA 77.15, QED 0.53
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1cc(C#N)[nH]n1
InChIKey: POQZTSJDTKESSW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.42, ALogP 3.9, HBA 4, HBD 3, PSA 110.25, QED 0.57
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NC2CCCCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: DQKGOIJQFVVXIC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 560.16, ALogP 7.78, HBA 5, HBD 1, PSA 63.99, QED 0.25
Compound (SMILES): CCCCCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: WKNPQWSDOVRDOQ-JRJWNBDDSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3ccc(Br)cc3F)c2n1
InChIKey: SRVORKWCNHDNGQ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.65, ALogP 3.3, HBA 6, HBD 2, PSA 69.62, QED 0.52
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(OS(N)(=O)=O)cc1
InChIKey: ABPBKTMCQQPUMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.5, ALogP 0.39, HBA 8, HBD 3, PSA 154.41, QED 0.29
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: OJQFUARHHPVKDX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 601.22, ALogP 7.26, HBA 6, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1/C(=N/NC(=O)Nc2cccc3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: QPAXORVUKARTBC-HUMVXZKDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of N-terminal His-tagged human OGA using pNP-GlcNAc as chromogenic substrate assessed as inhibition constant by measuring liberation of nitrophenol preincubated with enzyme followed by substrate addition by Dixon plot analysis
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.41, ALogP -0.11, HBA 7, HBD 6, PSA 152.51, QED 0.39
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)ncnc2c1
InChIKey: RFEOZUNIWODWAJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 433.9, ALogP 5.79, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: RDQLCPNYIWIYKG-TUHGYUDESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 2178.5
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2ccccc2o1
InChIKey: VXWLIDOWNKGMDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.36, ALogP 3.34, HBA 5, HBD 1, PSA 77.13, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)N2CCc3c(cnn3-c3cccc(F)c3)C2)CC1
InChIKey: KZVKOMRXRPIWRU-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.5, ALogP 1.5, HBA 5, HBD 1, PSA 87.54, QED 0.81
Compound (SMILES): COc1cccc(-c2oc(CCC(=O)O)nc2-c2ccccc2)c1
InChIKey: JLLYLYAWTGEXCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.35, ALogP 4.03, HBA 4, HBD 1, PSA 72.56, QED 0.74
Compound (SMILES): O=C(O)c1cccc(COc2ccc(OC(F)(F)F)cc2)c1
InChIKey: DMBBXBPIJFPAPZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.24, ALogP 3.86, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc4c(c3)OCCO4)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: YRIHVAFIAVFEET-UMSFTDKQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 629.67, ALogP 6.04, HBA 7, HBD 3, PSA 138.21, QED 0.16
Compound (SMILES): O=C(O)CNCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: GANYMRCFGIMNNY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 481.96, ALogP 5.31, HBA 7, HBD 3, PSA 92.71, QED 0.33
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)cc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: CZIBKUPNJABACD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.3, ALogP 4.73, HBA 4, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: ZZBSTJJNZCCKQB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 196.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 522.47, ALogP 5.43, HBA 9, HBD 5, PSA 161.57, QED 0.2
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1c[nH]c2ccc(OC)cc12
InChIKey: OSINKICAYMJKGH-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 3.88, HBA 4, HBD 1, PSA 63.79, QED 0.62
Compound (SMILES): CNC(=O)N1N=C(c2ccc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: IVABVTPEHGVCTD-XYXHBKGXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histone H4 acetylated peptide as substrate by TR-FRET assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 781.82, ALogP 2.15, HBA 11, HBD 4, PSA 214.14, QED 0.15
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)c3)n2)C[C@@H]1O
InChIKey: SDTFURRUMBVNTO-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): CC1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: RDRCRROFSMSFED-AQBKOUMTSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 using synthetic peptide as substrate by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): CCOCn1cnc2c(-c3nc4c(s3)CCCC4)cc(C)cc2c1=O
InChIKey: DJNIWXIDARZJON-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 355.46, ALogP 3.7, HBA 6, HBD 0, PSA 57.01, QED 0.72
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12.[Na+]
InChIKey: HDJJLDFYYPOPGJ-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.79, ALogP 5.48, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): Cc1nc2c3cc(-c4ccc(N)cc4)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: LIERDGGZZPUPGJ-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.76, ALogP 2.78, HBA 5, HBD 2, PSA 89.07, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: YBXBDJPITMYDPS-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.5, ALogP 3.74, HBA 8, HBD 2, PSA 118.91, QED 0.46
Compound (SMILES): COc1c(-c2ccc(F)cc2C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: YJCBZFOQHODYOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 497.52, ALogP 5.53, HBA 4, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3CC[C@@H](N=C=S)CC3)cc2)cc1F
InChIKey: KFUPSGCTCDACQG-KDURUIRLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 371.48, ALogP 5.43, HBA 4, HBD 0, PSA 30.82, QED 0.5
Compound (SMILES): COc1cc(C(C)C)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: XIQSNHAMCMTORV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.02, ALogP 5.49, HBA 6, HBD 0, PSA 74.08, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C(F)(F)F)c(OC)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: PXMDZCZXKXEQPO-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 743.58, ALogP 8.97, HBA 7, HBD 1, PSA 111.08, QED 0.18
Compound (SMILES): N#Cc1cc(-c2nccc(O)n2)ccc1OCc1ccccc1F
InChIKey: AHMWITRJCAIUER-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.31, ALogP 3.44, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): CCCN1C[C@H](OCCCCOc2ccc3c(c2)NC(=O)CC3)C[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
InChIKey: BQPDOZCUUSRJDC-LADGPHEKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 588.15, ALogP 4.96, HBA 7, HBD 3, PSA 109.36, QED 0.27
Compound (SMILES): Clc1ccc(C2C/C(=N\c3ccc(I)cc3)N2c2ccc(OCc3ccccc3)cc2)c(Cl)c1
InChIKey: PWXMMKROOCQOOS-VEWQFJOQSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 599.3, ALogP 8.86, HBA 2, HBD 0, PSA 24.83, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(S(=O)(=O)NC(=O)C=C)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: QQLPMZOSEDHLQN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 642.52, ALogP 5.79, HBA 9, HBD 3, PSA 148.61, QED 0.18
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)[C@@H]2C[C@@H]2F)nc1-c1cnn(C(C)C)c1
InChIKey: REESVAJAJQEULD-MOPGFXCFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 10.36 nM (pChEMBL 7.989999771118164)
Descriptors: MW 420.49, ALogP 4.22, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)n2)[C@@H]1C
InChIKey: JJRGTFBOMNPREQ-JMQGSBJISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 621.62, ALogP 6.39, HBA 8, HBD 1, PSA 117.98, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(CC4CCCCC4)CC3)c(O)cc(O)c12
InChIKey: DOLOJQLUUPNREF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 464.56, ALogP 4.27, HBA 7, HBD 3, PSA 97.38, QED 0.52
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N[C@H]2CC[C@H](N)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: DKKUTHNPNXBEHD-XAISMOLKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.62, ALogP 3.79, HBA 5, HBD 3, PSA 66.21, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(F)(F)CO
InChIKey: YFGOMLKPFNUTHI-WCNYAZAYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.44, ALogP 4.51, HBA 3, HBD 3, PSA 76.56, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: ZIVNSLSBRMRVPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 460.48, ALogP 3.85, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1ccc(Br)cc1C(=O)O
InChIKey: CTKFEGDJHCPIKY-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 422.28, ALogP 5.47, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): FC(F)c1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cc1
InChIKey: DGHZTCYQJGDRNF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 380.4, ALogP 4.78, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIKey: GNKCLVXPAGTZSF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.48, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN(C)CC(O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: KEYLNLWBCKFUSZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 484.52, ALogP 3.44, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NC(C)(C)CC(C)(C)C)c(CCc3ccccc3)nc2c1
InChIKey: PYNAUZNWABLQQX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 444.62, ALogP 7.02, HBA 5, HBD 1, PSA 55.36, QED 0.33
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CC4(CCNC4=O)C3)ccc21
InChIKey: VLSLOTAPKCWCAD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.43, ALogP 2.44, HBA 5, HBD 2, PSA 78.84, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 574.47, ALogP 2.32, HBA 11, HBD 4, PSA 177.62, QED 0.22
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCO)n([C@@H](C)c2ccccc2)n1
InChIKey: QOYCUEVJGHUYAG-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.36, ALogP 0.57, HBA 5, HBD 3, PSA 96.25, QED 0.73
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCc2ccccc2)c1O
InChIKey: BVLKCMNJCFXMPO-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.98, ALogP 4.44, HBA 4, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccsc4)[C@@]2(C)C3)cc1
InChIKey: LPRCIKPOORTUQC-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.55, ALogP 5.42, HBA 5, HBD 1, PSA 47.28, QED 0.63
Compound (SMILES): COc1ccccc1C1CC1CNCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CC1
InChIKey: RBTSCAZNUBZVQW-YURCPOFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 977.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 442.63, ALogP 4.32, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@@H]1CCCN1CCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: SHFFVYVZYZBKCV-WWPIYYJJSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.28, ALogP -0.24, HBA 6, HBD 3, PSA 124.34, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(CC)CC
InChIKey: NHCRVTANKSUIFF-FCHUYYIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.6, ALogP 6.98, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1CSCC2
InChIKey: SWMODKOXHOPAEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 564.74, ALogP 4.27, HBA 9, HBD 2, PSA 134.23, QED 0.43
Compound (SMILES): CCN(CC)CCC(=O)Nc1c[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: SJXNUHDFXODKRG-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.46, ALogP 3.63, HBA 3, HBD 3, PSA 77.23, QED 0.64
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)c1
InChIKey: YFTWZIICBFJKLY-XGNJWNESSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 601.7, ALogP 5.07, HBA 6, HBD 2, PSA 114.46, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccccc3)cc2-c2cccs2)cc1
InChIKey: ZMWUQEOXBCPBMT-UCQKPKSFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7188.8 nM (pChEMBL 5.139999866485596)
Descriptors: MW 451.53, ALogP 3.01, HBA 7, HBD 2, PSA 119.44, QED 0.35
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: BGYPRGCIFNUKKP-DFXQHAEPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 782.87, ALogP 7.63, HBA 11, HBD 1, PSA 140.32, QED 0.16
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccccc4O)c4c(N)ncnc43)C2)CC1
InChIKey: ISERFAGOSHEUAE-IYBDPMFKSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.49, ALogP 2.25, HBA 7, HBD 2, PSA 100.51, QED 0.69
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIKey: CGDRNYQWTORWBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.42, ALogP 3.79, HBA 9, HBD 1, PSA 118.49, QED 0.42
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3cc(F)c(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)cc3F)ccn2)CC1
InChIKey: WPSAGYVBZPKGAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 641.68, ALogP 5.74, HBA 8, HBD 2, PSA 122.63, QED 0.25
Compound (SMILES): N#Cc1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1F
InChIKey: AWZARGVMUVFPRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 372.4, ALogP 3.48, HBA 4, HBD 1, PSA 83.01, QED 0.76
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: XPECLEXKOOGLCU-OWHBQTKESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr(3-NO2)-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by FRET assay relative to control
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 627.79, ALogP 3.9, HBA 6, HBD 5, PSA 165.64, QED 0.15
Compound (SMILES): N#Cc1nc2ccc(Cl)cc2[nH]1
InChIKey: PDSTXCBQIRKERL-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 177.59, ALogP 2.09, HBA 2, HBD 1, PSA 52.47, QED 0.67
Compound (SMILES): CCCCNC(=O)CCCOc1ccc(C(=O)c2c(CCCC)oc3ccccc23)cc1
InChIKey: RYYYDEHWWVXETQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 16660 nM (pChEMBL 4.78000020980835)
Descriptors: MW 435.56, ALogP 6.08, HBA 4, HBD 1, PSA 68.54, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)N(C)C)ccc1OCc1ccccc1
InChIKey: QULAGIYMSZRTLS-ZRDIBKRKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 311.38, ALogP 3.38, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=S(=O)(NCCSSCCNS(=O)(=O)c1cccc2cccnc12)c1cccc2cccnc12
InChIKey: NPEZKTHSFUYYQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.71, ALogP 3.42, HBA 8, HBD 2, PSA 118.12, QED 0.22
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIKey: IKUIGBXUTOOMRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DGWKKXZJRYOKLQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.45, ALogP 7.04, HBA 4, HBD 2, PSA 83.56, QED 0.28
Compound (SMILES): COC(=O)c1c[nH]c2c(Cl)cccc12
InChIKey: LTAGUMGLNICZSD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 209.63, ALogP 2.61, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QBNCLHVZCGFCOS-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)
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 473.95, ALogP 5.21, HBA 6, HBD 1, PSA 97.73, QED 0.35
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cccnc5)cc4)c3s2)cn1
InChIKey: YKOUORINQYVXSG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.52, ALogP 4.41, HBA 8, HBD 2, PSA 97.62, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(Cl)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: BKRHDQDECNQNKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 575, ALogP 5.21, HBA 9, HBD 1, PSA 113.04, QED 0.29
Compound (SMILES): CC(C)OC(=O)c1ccnc(-c2ccn(C)n2)c1
InChIKey: HXAIKNYFJODZNH-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 1938 nM (pChEMBL 5.710000038146973)
Descriptors: MW 245.28, ALogP 2.05, HBA 5, HBD 0, PSA 57.01, QED 0.78
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](/C=C/C=C/C=C/[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
InChIKey: SVEQGDNDPJGVIX-QSCRMDBISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as dissociation constant
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 652.96, ALogP 8.89, HBA 4, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: WQEQCBRZPJAUNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 398.48, ALogP 3.88, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): CCCCc1cnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cn1
InChIKey: DZUKNVHYHBYMQH-PIIMJCKOSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.55, ALogP 2.92, HBA 6, HBD 1, PSA 101.07, QED 0.74
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@H](C)C(F)F)n1
InChIKey: XYRFOZBZJLXWIH-SECBINFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 377.36, ALogP 2.16, HBA 8, HBD 1, PSA 99.75, QED 0.71
Compound (SMILES): O=C(O)c1cccc(COc2cccc3c2CCC3)c1
InChIKey: FQVZNVCVTFLCTE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CN(C)c1cccc(-c2cnn3ncccc23)n1
InChIKey: ZIQUQNWDUBGLHD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 239.28, ALogP 1.86, HBA 5, HBD 0, PSA 46.32, QED 0.68
Compound (SMILES): CCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VGBOXKMRZYMULK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)cc2)CC1
InChIKey: WYGCUPDNENIRQH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: KLBAFFQVHQFLEL-WKILWMFISA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.42, ALogP 4.35, HBA 6, HBD 2, PSA 82.86, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LCNZHQAOMKLKPC-QVYXCMIBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 970.21, ALogP -2.4, HBA 12, HBD 15, PSA 390.28, QED 0.03