lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cncc(-c2cc(C)c(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2C)n1
InChIKey: KHGCRMLQUSLPLN-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.62, ALogP 3.77, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): O=C(NC1c2ccc(Cl)cc2Oc2cc(Cl)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: CSWLBAWVPPLEGS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 455.22, ALogP 5.33, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): CCc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccccc23)cc1
InChIKey: LHLLZRKIUQGTCE-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 381.48, ALogP 4.39, HBA 5, HBD 2, PSA 66.37, QED 0.52
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4cc(F)c(NCCCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: XZMGOWQHLJWQJN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human CDK12 (696 to 1082 residues) /cyclinK (1 to 300 residues) using ac-YSPTSPpSYSPTSFpS-YSPTSPpSY-[PEG2]-RR-amid peptide as substrate in presence of ATP measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 866.96, ALogP 4.22, HBA 15, HBD 5, PSA 230.69, QED 0.06
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC6CC65)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: VRMWPFLMIAGVPK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.59, ALogP 4.49, HBA 6, HBD 0, PSA 63.49, QED 0.46
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCC3)ccc1C2=O
InChIKey: QPCGSLWGRJGHNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN)cc3)nc12
InChIKey: QIRSUHYYQPKUQV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 336.44, ALogP 2.87, HBA 6, HBD 3, PSA 102.74, QED 0.57
Compound (SMILES): Cn1c(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: HEOQTIYYEWKAMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.96, ALogP 4.59, HBA 7, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIKey: FDFLNXCZSMHYCQ-XLIONFOSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 543.57, ALogP 4.61, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC3(C)COC3)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: FSLHBBMLTADMEC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 527.62, ALogP 4.25, HBA 8, HBD 2, PSA 95.51, QED 0.58
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C(=O)COc3c(N)cccc32)C2(CCCC2)C1
InChIKey: INDPWOXRNARTIK-HFLPEKOISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.65, ALogP 4.12, HBA 5, HBD 2, PSA 96.1, QED 0.61
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCO)c2nc(N)ncc2c1
InChIKey: WWXNEJSUEHLTNE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.37, ALogP 2.69, HBA 6, HBD 4, PSA 104.29, QED 0.57
Compound (SMILES): c1ccc([C@H]2CN(c3cc(O[C@H]4C[C@@H](c5nnco5)C4)ncn3)CCO2)cc1
InChIKey: HLSOCDOOECDGJP-IXDOHACOSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.42, ALogP 2.76, HBA 8, HBD 0, PSA 86.4, QED 0.67
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CN3CC[C@@H](O)C3)c2)o1
InChIKey: YMUBYDHEMBYLIH-JOCHJYFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 426.52, ALogP 5.02, HBA 6, HBD 2, PSA 74.42, QED 0.45
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: HJKIPCQQIQCDOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.51, ALogP 3.86, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIKey: IZPCBCVMTALJQY-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 402.41, ALogP 5.85, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC(F)C1
InChIKey: SZHKBPKMBVZLGU-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 529.54, ALogP 4.22, HBA 6, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)nc(-n3ccnc3)c2)CC1
InChIKey: NUWZSQFSITUPDE-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 10 mins by fluorometry analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.53, ALogP 3.09, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: CJIQUERQQCMBMD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 512.49, ALogP 4.99, HBA 6, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): O=C(O)c1ccc(F)c(N2CCN(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: PWCWUKMLAFDPSL-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.33, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1
InChIKey: QSJSVHCOJILSCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 312.8, ALogP 4.27, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WPOOBFKWOBZETM-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.33, ALogP 2.2, HBA 6, HBD 2, PSA 131.55, QED 0.61
Compound (SMILES): CN(c1ccn2ncc(C(=O)Nc3ccc(N4CCOCC4)cc3C(F)(F)F)c2n1)[C@@H]1CCCNC1
InChIKey: VLDSCTXVNGSVBV-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.53, ALogP 3.03, HBA 8, HBD 2, PSA 87.03, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3c(Nc4ccccc4C)c(=O)c3=O)CC2c2ccccc2)cc1OC
InChIKey: PMPXGEGQMCCWNN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.58, ALogP 4.06, HBA 7, HBD 1, PSA 88.18, QED 0.37
Compound (SMILES): O=C(NC1CCCc2c(O)cccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: KFJHLQXDRCDFKR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.31, ALogP 2.91, HBA 3, HBD 3, PSA 82.19, QED 0.78
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccc(C#N)cc1
InChIKey: SWYWCAXDSZIEOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 4.33, HBA 6, HBD 1, PSA 108.21, QED 0.45
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](F)C4)nc(C(F)(F)F)n3)c2)COC1
InChIKey: JPZKNHQLJDICDD-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.5, ALogP 2.93, HBA 8, HBD 1, PSA 98.06, QED 0.48
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cc(OCC(C)C)cc(OCC(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21
InChIKey: CUHDKQFMGBYHBI-QPAFJHMNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 928.97, ALogP 0.26, HBA 14, HBD 8, PSA 306.79, QED 0.08
Compound (SMILES): CCC(=O)N(CC(CC)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: SCUIUQDWGFDKFO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 378.56, ALogP 5.16, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)cc1
InChIKey: IRXNSBSFWSKZAW-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 529.98, ALogP 5.68, HBA 8, HBD 3, PSA 117.85, QED 0.27
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIKey: ICCVYTFEYDXVIX-DWXRJYCRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 557.06, ALogP 4.83, HBA 8, HBD 1, PSA 110.83, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc(=O)c2c1
InChIKey: JLHRRQKGVFMUJA-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 488.57, ALogP 0.97, HBA 10, HBD 0, PSA 147.86, QED 0.44
Compound (SMILES): COc1cc([C@H]2c3cccnc3C(=O)N3C[C@@H](C(=O)c4ccccc4)NC[C@H]23)cc2c1OCO2
InChIKey: ZBMKQSRDIGBNCO-JQVVWYNYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.49, ALogP 2.63, HBA 7, HBD 1, PSA 89.99, QED 0.6
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](c4ccncc4)C3)[nH]c12
InChIKey: RMQXMDCYTCZCGI-JKSUJKDBSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.43, ALogP 4.47, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(Br)cc1)CC2=O
InChIKey: SVKRJGCOAZMTFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.27, ALogP 5.21, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(F)cc3)cc2o1
InChIKey: ZFLZYBFJGVRDRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 338.26, ALogP 4.53, HBA 3, HBD 0, PSA 39.44, QED 0.52
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cnccn2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: BSQRAJPNSXGGDS-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.51, ALogP 2.97, HBA 7, HBD 2, PSA 126.83, QED 0.55
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CCC4)n3)c(C)c2)n1
InChIKey: QHQPMRPYIQSQAW-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.62, ALogP 3.85, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: NEWMESHBLQAGLO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 535.62, ALogP 3.21, HBA 7, HBD 3, PSA 114.87, QED 0.48
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3[C@@H]3CCN(CCN)C3)n2)c1
InChIKey: FUMVZWZADKRAGU-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 580.47, ALogP 5.23, HBA 7, HBD 1, PSA 82.09, QED 0.3
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccnc1
InChIKey: GQSKEQHAKMIFLM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.4, ALogP 4.82, HBA 5, HBD 1, PSA 74.49, QED 0.57
Compound (SMILES): CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)CN(C[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CN(C[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: TYMXTKZWRLFOIZ-WMWPHNDQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3601.88
Compound (SMILES): O=C1NCCCC1NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FFBIVETWMCIKSX-FSWDVZBNSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.45, ALogP 4.14, HBA 2, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): CCCN(CCC)c1ccc(C=O)cc1[N+](=O)[O-]
InChIKey: KXSYGLGCBFMYGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluorimetric analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 250.3, ALogP 3.03, HBA 4, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): COC(=O)[C@@H](N)CCCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: GQQFBVCVCQAHKA-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 521.56, ALogP 4.44, HBA 6, HBD 3, PSA 110.52, QED 0.28
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@H](O)C[C@H]3C)ccn2)c1
InChIKey: LAFWBNFWZJNLPH-ZRGWGRIASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.57, ALogP 2.91, HBA 8, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PUYCDWQGPHTQSF-NBBYSTNSSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1045.16
Compound (SMILES): CC1=C(C(=O)Nc2cccc(-c3nnn[nH]3)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: CSUAOOUGRFOIPL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 525.96, ALogP 4.69, HBA 9, HBD 4, PSA 146.01, QED 0.26
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(C(=O)N4CCCC4)cc3)ncc2-c2cccnc2)[C@H]2C=C[C@@H]1C2
InChIKey: NANIKNNTSLTWED-RJADORODSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 495.59, ALogP 3.61, HBA 7, HBD 3, PSA 126.13, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C34CC(C3)C4)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: DGLZHTNHILTWDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.64, ALogP 3.54, HBA 5, HBD 1, PSA 82.85, QED 0.68
Compound (SMILES): Cc1cccc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c12
InChIKey: XJRUAPDZZCCZJL-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.86, ALogP 3.82, HBA 2, HBD 4, PSA 76.06, QED 0.32
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cc(F)cnc45)C3)n2-c2ccncc2)nc1
InChIKey: UBZCKAUIEYEKDQ-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 510.53, ALogP 3.88, HBA 9, HBD 1, PSA 120.6, QED 0.35
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cncnc1
InChIKey: RPAXCRBQXCVMDW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.25, HBA 7, HBD 1, PSA 110.2, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C34CC(C3)C4)cc2)c(Cl)c1
InChIKey: OAWLHXXTRZGHPR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 404.92, ALogP 3.69, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)c(OC)c(OC)c3)c3c(N)ncnc32)CC1
InChIKey: DIXPDBVWKBKXJG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 509.61, ALogP 2.6, HBA 10, HBD 1, PSA 120.86, QED 0.31
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccc(O)cc2)n1
InChIKey: CPOJVESOFVBVOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.34, ALogP 3.43, HBA 5, HBD 2, PSA 81.83, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: NLQCOESTYYOAIX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.49, ALogP 1.84, HBA 5, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: KWDQVRBTEKHDMN-TUSQITKMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 613.68, ALogP 1.94, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCNCC3)ncc2=O)C2(CCCC2)C1
InChIKey: AYGLNNVHGAGTGA-DMDVIOLWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 527.71, ALogP 2.42, HBA 7, HBD 2, PSA 107.77, QED 0.59
Compound (SMILES): CC/C(=C(\c1ccccc1)c1cccc(OCCCN(C)C)c1)c1ccccc1
InChIKey: PSNFDNZRMNDQMU-RQZHXJHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.55, ALogP 6.39, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: MLRPPKVXOLZPJO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 514.58, ALogP 3.68, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: ZYOOMVQAYQVZKG-RODBUEGRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 3598.32
Compound (SMILES): CCOC(=O)c1ccc(NC23CN(C(=O)CO)CCC2=Nc2c3ccc(Cl)c2Cl)cc1
InChIKey: FYGFKZQPFMAFMP-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 462.33, ALogP 3.79, HBA 6, HBD 2, PSA 91.23, QED 0.66
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1C2=O
InChIKey: JSTAQSPJVOKMQK-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.51, ALogP 3.39, HBA 6, HBD 5, PSA 158.82, QED 0.3
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(F)c4)C3)cc2oc1=O
InChIKey: RWXZXJNJQZFMAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.47, ALogP 4.84, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: PLCOMBRTKZIGSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.59, ALogP 3.11, HBA 7, HBD 2, PSA 82.62, QED 0.67
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/C(=O)NCc1ccccc1
InChIKey: MYVJSRPGJCPJQA-SNEBIYJHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 548.38, ALogP -1.05, HBA 10, HBD 6, PSA 222.14, QED 0.22
Compound (SMILES): CNC(=O)Nc1cc2c(cc1F)[C@@]1(CC2)OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O
InChIKey: GGXPWHYWZIJKLJ-NEKDWFFYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 538.55, ALogP 3.59, HBA 5, HBD 2, PSA 108.05, QED 0.62
Compound (SMILES): Cc1cc2c(c(C3CC3)n1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIKey: LUKBTTSHRVQAMZ-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.49, ALogP 3.9, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CCOc1cc2ncnc(NCc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c2cc1F
InChIKey: AVURJNXZMDCUCD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.92, ALogP 6.08, HBA 5, HBD 3, PSA 88.17, QED 0.31
Compound (SMILES): Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c2c([nH]c3ccccc32)c1=O
InChIKey: HGKGUFUFRMVUKS-OALUTQOASA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.45, ALogP 2.26, HBA 4, HBD 2, PSA 87.2, QED 0.5
Compound (SMILES): COC[C@H]1CCCN(c2ccnc3sc(C(N)=O)c(N)c23)C1
InChIKey: DNSJYEBNZGXVJX-VIFPVBQESA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 320.42, ALogP 1.84, HBA 6, HBD 2, PSA 94.47, QED 0.9
Compound (SMILES): C[C@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCOCC1
InChIKey: GESQMVSOZXARLD-NSHDSACASA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.42, ALogP 0.89, HBA 7, HBD 2, PSA 105.14, QED 0.84
Compound (SMILES): C=CC(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccccc2)o1
InChIKey: ASSPCSFJCKRUQR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.49, ALogP 3.53, HBA 4, HBD 0, PSA 53.76, QED 0.76
Compound (SMILES): Cc1coc(-c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)c2)n1
InChIKey: OQVVYCDFEBJMMZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 475.59, ALogP 4.86, HBA 7, HBD 3, PSA 103.52, QED 0.45
Compound (SMILES): CNc1cc(-c2ccc3occc3c2)cc(N)n1
InChIKey: YWFFXOUTPWQMTK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 239.28, ALogP 3.12, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CC(=O)OC
InChIKey: GWBPKJUHDYXNMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 46.36 nM (pChEMBL 7.329999923706055)
Descriptors: MW 572.67, ALogP 4.13, HBA 11, HBD 3, PSA 125.88, QED 0.16
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: ZUBMCJJTNUKCAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 348.41, ALogP 5.43, HBA 4, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: YDYJBUHNTGURQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIKey: ZRSFSNBYZMOIBU-RCXVBCEZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (2 to 188 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of SOS mediated nucleotide exchange at 21 degreeC for 15 mins by HTRF assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.71, ALogP 3.73, HBA 7, HBD 0, PSA 85.59, QED 0.52
Compound (SMILES): O=C(N[C@@H](CO)C(F)(F)F)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: RQSWDLSSKLNTJL-MHTRZOGVSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.41, ALogP 4.86, HBA 2, HBD 3, PSA 65.12, QED 0.45
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(C(=O)N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: RCBHHFGFTXJKBC-PEFNMVFXSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 559.56, ALogP 1.88, HBA 12, HBD 2, PSA 159.33, QED 0.31
Compound (SMILES): Nc1cc(-c2ccc3occc3c2)ccn1
InChIKey: AESBNYUOPVLZJY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 210.24, ALogP 3.08, HBA 3, HBD 1, PSA 52.05, QED 0.67
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCCNC(=O)c2cccc(C)c2)c1
InChIKey: DUHQSSMVRNELCD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 600.74, ALogP 5.41, HBA 6, HBD 3, PSA 116.84, QED 0.19
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: MIBLGLZQYFGRJS-VABKMULXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 664.07, ALogP 4.87, HBA 6, HBD 3, PSA 122.83, QED 0.26
Compound (SMILES): CCCN(CCC)c1ccc(C=O)cc1Br
InChIKey: WIBRZAPMVFXQDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.2, ALogP 3.89, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1
InChIKey: IXDWQKVBIPDMHS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 311.2, ALogP 4.07, HBA 3, HBD 2, PSA 44.62, QED 0.38
Compound (SMILES): O=C(NCC1(O)CC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: AIZAFNVSIZLBLS-HDJSIYSDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.43, ALogP 4.39, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccc7ccccc7c6)CC5)cc4)CC3)c2c1
InChIKey: DGWWOVZBLCSCQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 637.87, ALogP 8.21, HBA 5, HBD 1, PSA 66.37, QED 0.11
Compound (SMILES): O=C1CCCCCCCCCC[C@@H](C(=O)NCc2cccc3ccccc23)NC(=O)[C@H](CC(=O)N2CCCC2)N1
InChIKey: FBFDRWUITOGLPZ-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.73, ALogP 4.35, HBA 4, HBD 3, PSA 107.61, QED 0.52
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(-c2cn[nH]c2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: VWPJLGCERLOTTP-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.45, ALogP 4.13, HBA 6, HBD 1, PSA 92.59, QED 0.48
Compound (SMILES): Cn1cnnc1[C@@H]1C[C@@H]1c1cccc(N2Cc3c(cc(CN4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: XWQAUUFWYQQGQL-DFQSSKMNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.51, ALogP 4.81, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): CCCOc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: BZETZTSTJHDEFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 270.29, ALogP 2.1, HBA 4, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C
InChIKey: BSXVCAYURAOZQO-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.48, ALogP 3.93, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: DKINZDOUKCFBKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 619.53, ALogP 5.53, HBA 3, HBD 1, PSA 103.72, QED 0.3