lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=C=S)CC[C@H]21
InChIKey: DDBGBXDAICIPJA-QLBJFCOMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.75, ALogP 8.23, HBA 5, HBD 1, PSA 65.61, QED 0.2
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2
InChIKey: CERQQXVWKFJWFS-QUJHGWJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 2.67, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H](N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)C1
InChIKey: OIZCDMDZDHAJFI-BHWOMJMDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.39, ALogP 3.57, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C(=O)O)C3)cc2F)N1CC(C)(C)F
InChIKey: URPWLJYBWKTVPC-JBEBIEQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.52, ALogP 5.05, HBA 3, HBD 2, PSA 59.57, QED 0.55
Compound (SMILES): CC(C)(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: VVXDZRDFQXNWTF-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 454.55, ALogP 2.58, HBA 5, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: CJPMEYDRKFTXRS-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 500.56, ALogP 3.51, HBA 8, HBD 2, PSA 136.06, QED 0.43
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCC(O)CO)cc1C2=O
InChIKey: YRQHFINJAHXRBF-UHFFFAOYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.49, ALogP 2.42, HBA 6, HBD 5, PSA 124.68, QED 0.38
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Cl)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: DLORPOXOKVMFDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3-beta (unknown origin) by ADP Glo assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.87, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.76
Compound (SMILES): CNC(=O)N(C)CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: FUFVLVSGZJTVAP-UHFFFAOYSA-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 401.43, ALogP 5.02, HBA 1, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C(=N/O)Nc2ccc(F)c(Br)c2)cc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: HLQPXYOKESPQKO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 638.5, ALogP 8.62, HBA 4, HBD 4, PSA 88.99, QED 0.06
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccccc4)nc32)CC1
InChIKey: GEAUQPORMXMCPY-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.69, ALogP 2.61, HBA 9, HBD 1, PSA 68.59, QED 0.46
Compound (SMILES): CCCCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
InChIKey: VMBPWCGWXVRXHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 123.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 553.8, ALogP 6.66, HBA 5, HBD 1, PSA 66.37, QED 0.19
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: IEGGGNDOUWOFNM-LBPRGKRZSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.43, ALogP 4.94, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): COc1cc(F)ccc1-n1[se]c2ccccc2c1=O
InChIKey: MQBSQHLLEDVAAM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.2
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cnccn3)nn2)[C@H]1O
InChIKey: IDFGBSSRWOKCFI-COQUQQDQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 636.61, ALogP 0.78, HBA 15, HBD 3, PSA 175.58, QED 0.23
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIKey: DOCUUNQBCZHNKR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.48, HBA 4, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCCCNC(=O)C2CCC2)n1
InChIKey: OWARBDRHHIUQAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.43, ALogP 3.01, HBA 7, HBD 3, PSA 96.76, QED 0.55
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)Cc3ccncc3)c2)cc1C(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: TWAJJKNZPTXWJK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.75, ALogP 6.43, HBA 6, HBD 3, PSA 112.66, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: UOTVOTXDFANHFB-BISLGQEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Displacement of labeled peptide from human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1099.14
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC2)n1
InChIKey: YQIMIRAPPPBIOG-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 500.63, ALogP 2.36, HBA 8, HBD 3, PSA 127.76, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: BNEKKMMAURRZKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 565.79, ALogP 6.34, HBA 6, HBD 1, PSA 66.37, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c(=O)n1Cc1ccc(F)c(F)c1
InChIKey: HJUAIOQSNLTXLS-FBHDLOMBSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 544.52, ALogP 3.07, HBA 6, HBD 4, PSA 137.98, QED 0.27
Compound (SMILES): c1ccc2c(-n3cc(Cc4ccc5cc(CNCC6CCC6)[nH]c5c4)nn3)cncc2c1
InChIKey: ZPWPJARNYIVPFW-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.54, ALogP 4.78, HBA 5, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: LNBCGLZYLJMGKP-LUDZCAPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay in HEK-293 JumpIN-SLC6A2 cells (PubChem AID: 1745860)
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C(F)(F)[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N1CCOCC1
InChIKey: PWTZWYZDFORBCV-OSZRXVRWSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using BTK peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 60 mins by flourescence based plate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.55, ALogP 3.31, HBA 5, HBD 2, PSA 90.14, QED 0.59
Compound (SMILES): CN(C)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: QGACVLPEELTUQG-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 272.74, ALogP 3.34, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1
InChIKey: NOJFQFRTLNURFX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 506.56, ALogP 4.27, HBA 8, HBD 1, PSA 92.07, QED 0.42
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccccc3)cc2)cc1)C(=O)O
InChIKey: HCISJKNVUOHNQX-QPLCGJKRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.47, ALogP 5.97, HBA 5, HBD 1, PSA 80.48, QED 0.45
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOCC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: ZDZZHGWPDPCPMZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.61, ALogP 3.68, HBA 6, HBD 0, PSA 58.14, QED 0.46
Compound (SMILES): C=CCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
InChIKey: FJNOGSKQJMUOAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.75, ALogP 6.05, HBA 5, HBD 1, PSA 66.37, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1
InChIKey: FZEOLZCBYJQGGE-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 22730 nM (pChEMBL 4.639999866485596)
Descriptors: MW 366.85, ALogP 5.65, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): C[C@H](O)CNC(=O)N(C)CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: LMZZDRZGAIXSEZ-HLIUYOAVSA-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 445.49, ALogP 4.77, HBA 2, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cccc(CO)c3)c2)cc1
InChIKey: OGTSPZALNZIJOM-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.39, ALogP 3.53, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2
InChIKey: BESSEQZTFVQIBZ-UHFFFAOYSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.54, ALogP 3.63, HBA 5, HBD 3, PSA 87.46, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC3(C)COC3)nc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: RJUKOQLYDIEFQA-LJQANCHMSA-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 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 507.64, ALogP 3.24, HBA 9, HBD 2, PSA 104.74, QED 0.61
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC[C@H](O)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: UBHYPPNWVTXZCX-NRFANRHFSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 539.7, ALogP 3.97, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1
InChIKey: YANSRRVRHSESOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.53, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCCC#Cc1ccc(NCCNC(C)=O)c(C(N)=O)c1
InChIKey: IOIDAKDKAGHEPT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 2017 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.39, ALogP 1.88, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): COc1cc([C@H]2c3ccncc3C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: QBZFFXJETSYRQF-CLLDFNAGSA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.54, ALogP 3.25, HBA 6, HBD 0, PSA 81.2, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N1)C(N)=O
InChIKey: JMFCWAIRCQBHAK-ZJZGAYNASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 647.78, ALogP -0.88, HBA 10, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): Cc1ccc(Nc2ccc3n[nH]c(=O)n3n2)cc1
InChIKey: MEFXIURPDMKVGT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 241.25, ALogP 1.47, HBA 5, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1cncn1C
InChIKey: SFZHMKDAVPIXRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Affinity Phenotypic Cellular interaction: (RealTime-Glow MT Cell Viability Assay (proliferation of RN2 cells)) EUB0000270b NSD3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 2.56, HBA 5, HBD 1, PSA 61.66, QED 0.81
Compound (SMILES): O=C(NCCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1
InChIKey: KMOBTPOOIVNICU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 319.75, ALogP 3.61, HBA 3, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): O=C(NCCc1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1
InChIKey: FZPWWKGUCULETK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.75, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1cc([C@H]2c3cccnc3C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: SYHNLJTVDSEPFT-HOKHCIIBSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.54, ALogP 3.25, HBA 6, HBD 0, PSA 81.2, QED 0.56
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: KUFACZGHKUZTGV-PHDGFQFKSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 612.81, ALogP 4.33, HBA 7, HBD 2, PSA 104.97, QED 0.41
Compound (SMILES): Cl.O=C(Cc1ccc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GWLRYIHXRPRUTH-BKTSAOQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: CPIWXACHUBZCIA-FNQCIGKQSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1344.64
Compound (SMILES): Cc1ccc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1
InChIKey: NGCHEQXRYSBMNE-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.29, ALogP 4.7, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: FBBCVFMVDQWBJP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 571.57, ALogP 5.18, HBA 10, HBD 1, PSA 134.11, QED 0.28
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3cnccn3)n2-c2ccccc2F)C1)c1ccccn1
InChIKey: LOVZOMTUQFOVHB-SHTZXODSSA-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.43, ALogP 2.93, HBA 7, HBD 1, PSA 98.48, QED 0.54
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CC1
InChIKey: LAFSWSJGAPAUNI-FPVQEZTNSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125I]-Tyr-Bpa-Ala-hexarelin from rat CD36 receptor in heart tissue membrane incubated for 60 mins by competitive receptor binding assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 927.08, ALogP 0.78, HBA 9, HBD 10, PSA 281.77, QED 0.07
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12
InChIKey: MLUWROANBTUDMZ-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 456.76, ALogP 5.78, HBA 5, HBD 2, PSA 66.37, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccccc3)n2)c1
InChIKey: BUWSEJLVTBGZJV-UHFFFAOYSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cc2)CC1
InChIKey: SMOMNPRYHLVUTG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 553.76, ALogP 4.69, HBA 7, HBD 2, PSA 76.63, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: QCGBCMJAQAKHEP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): CCC1CCN(c2ncccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: OGJLDZIIDSRUBJ-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 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 456.61, ALogP 4.13, HBA 5, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): Oc1cccc(C(CCNCCCCN2CCN(c3ccccc3)CC2)c2cccc(O)c2)c1
InChIKey: NXIPJCMKQNCCQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 459.63, ALogP 4.81, HBA 5, HBD 3, PSA 58.97, QED 0.36
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): O=C(c1cnc(NC2(c3cncnc3)CCC2)nc1)N1CCC2(CCOCC2)C1
InChIKey: WWXHFLVHVRXGME-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 394.48, ALogP 2.4, HBA 7, HBD 1, PSA 93.13, QED 0.85
Compound (SMILES): C=Cc1cccc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccccc3)[nH]c12
InChIKey: UYXINXYFZBLGCE-GCJKJVERSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 389.46, ALogP 2.39, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1
InChIKey: OVYVATCIVXIUCL-KEBDBYFISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.37, ALogP 5.25, HBA 5, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cc3ccccc3[nH]2)[nH]c2ccccc12
InChIKey: IEXUFUBWYBAWEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 5.72, HBA 2, HBD 2, PSA 74.72, QED 0.3
Compound (SMILES): COc1cc2[nH]c(Cc3nn(CC(=O)O)c(=O)c4ccccc34)nc2cc1Cl
InChIKey: FZQYYHWHKPOOPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.81, ALogP 2.61, HBA 6, HBD 2, PSA 110.1, QED 0.53
Compound (SMILES): CCN(CC)CCC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: OJVUAUWRLNGSTD-QNGOZBTKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 561.69, ALogP 5.72, HBA 6, HBD 5, PSA 144.39, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1ccccc1NC(=O)CCS
InChIKey: QXTOTXQUSDHVOQ-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 274.37, ALogP 1.32, HBA 4, HBD 3, PSA 75.27, QED 0.71
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN
InChIKey: CENDAKYLVBQITO-OFZQNWGUSA-O
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 546.93, ALogP 6.92, HBA 2, HBD 2, PSA 55.12, QED 0.07
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NC1CCNC1=O
InChIKey: LWHBTAZNEXDNMN-UHFFFAOYSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 383.4, ALogP 3.05, HBA 2, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: BTENVJOTUMYNBS-GOSISDBHSA-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 536.56, ALogP 3.85, HBA 7, HBD 0, PSA 87.28, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MJXRFYGHQMVCGG-PECUCFMDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 1580.78
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: BIXDUDQNDKWNBV-BJUSWJRTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 663.84, ALogP 2.99, HBA 8, HBD 4, PSA 149.96, QED 0.19
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccccc23)c1
InChIKey: FMAKVHOMOFQDIH-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 413.48, ALogP 3.84, HBA 7, HBD 2, PSA 84.83, QED 0.5
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2ccc3ncsc3c2)CC1
InChIKey: RLROOHXHABCZQF-KLPPZKSPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.92, ALogP 4.04, HBA 8, HBD 2, PSA 111.61, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIKey: PJDATXVDRZQVQI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 433.9, ALogP 5.41, HBA 5, HBD 2, PSA 78.6, QED 0.42
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCO)c3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: LYMYFNXUVSUPSB-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 712.98, ALogP 5.76, HBA 10, HBD 4, PSA 156.4, QED 0.09
Compound (SMILES): COc1cc(CCNC(=O)Nc2ccc(Cl)cc2)cc(OC)c1
InChIKey: BHGJQDLEDVMKLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 334.8, ALogP 3.72, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C(C)(C)C)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: ODYZURHDVDBREA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.69, ALogP 4.47, HBA 7, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): Cc1cc(/N=N\c2ccccc2)ccc1OCCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: YMTMRPQOYKGHHI-RQZHXJHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.49, ALogP 6.27, HBA 5, HBD 1, PSA 80.48, QED 0.42
Compound (SMILES): CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZSGFLQYIDYSBFG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 2.97, HBA 6, HBD 2, PSA 110.38, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1
InChIKey: NXUICGRAXWPYPH-RTWAWAEBSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 557.72, ALogP 3.37, HBA 8, HBD 3, PSA 124.1, QED 0.45
Compound (SMILES): CN(C)C(=O)C(CCNCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: XUBBXZOTHIPKRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 583.6, ALogP 4.92, HBA 5, HBD 2, PSA 59.05, QED 0.3
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(OCC4CCCOC4)cc3c2F)S(=O)(=O)N1
InChIKey: BHZHAOCIWPBRDK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 410.42, ALogP 1.67, HBA 6, HBD 2, PSA 105.17, QED 0.79
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)c1
InChIKey: JMAWHHNRPVLMFG-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 495.61, ALogP 4.15, HBA 7, HBD 2, PSA 123.17, QED 0.46
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc6ncccn56)CC4)ccc3C2=O)C(=O)N1
InChIKey: ICQRDBKJZOZFQK-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.52, ALogP 1.87, HBA 7, HBD 1, PSA 99.91, QED 0.6
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)O
InChIKey: SLPVRFWYDJPMRT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 342.27, ALogP 2.11, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(F)c(O)c(F)c2)o1
InChIKey: ZJDOALYGNBGOKS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 343.33, ALogP 4.52, HBA 3, HBD 1, PSA 53.68, QED 0.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ZUQVZTJFSCBLOT-OVDUZDJOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1369.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1.Cl
InChIKey: MOROBKPIULFQDC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: MXTJOAKBZHOLMB-JTSJOTPCSA-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 527.67, ALogP 3.67, HBA 6, HBD 2, PSA 90.7, QED 0.54
Compound (SMILES): CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: SUUNXJMHBFNPRI-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.79, ALogP 2.83, HBA 4, HBD 2, PSA 87.32, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: YCFFONJEHNSECY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 residues) expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.46, ALogP 2.75, HBA 7, HBD 2, PSA 89.78, QED 0.66
Compound (SMILES): O=C(NCc1ccc2cc(CNCC34CC(CF)(C3)C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: KNRKRIROGALSPD-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 8.97 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.53, ALogP 3.34, HBA 5, HBD 3, PSA 91.29, QED 0.38
Compound (SMILES): C[C@@H](CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LDEIJBKHWZFPNZ-UBHSHLNASA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 402.42, ALogP 4.24, HBA 2, HBD 3, PSA 65.12, QED 0.6
Compound (SMILES): CCc1cc(N2CCC(F)(F)CC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: WNWYCRJUQDTTBH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 515.57, ALogP 5.32, HBA 8, HBD 1, PSA 94.98, QED 0.33
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIKey: KPFFPWNKWSYQFT-LPHAKTNPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 706.62, ALogP 6.58, HBA 9, HBD 1, PSA 113.27, QED 0.1