lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(C3CCN(C(=O)/C=C/CN(C)C)CC3)c2)nc1
InChIKey: YOWWKNUFWIKCQG-VMPITWQZSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 668.8, ALogP 6.41, HBA 8, HBD 3, PSA 132.45, QED 0.15
Compound (SMILES): Cc1ccc(CNc2nc(NCC(N)c3ccccn3)nc3c2cnn3C)cc1Cl
InChIKey: ZLHDPDRDGGVRAV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 216.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.92, ALogP 3.44, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccn3)nn2Cc2ccccc2)cc1
InChIKey: GOOZOHUMSSANNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.41, ALogP 4.14, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1cccc2ccccc12
InChIKey: YURTXVQDYIRBQY-RNCFNFMXSA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of 6xHis-tag recombinant Plasmodium falciparum threonyl tRNA synthetase expressed in Escherichia using L-threonine and total tRNA by luminescence based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 324.36, ALogP 0.29, HBA 6, HBD 3, PSA 118.72, QED 0.73
Compound (SMILES): CN1N=C(N)c2c[nH]c3ncnc1c23
InChIKey: AJJBAXSCYXENBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 188.19, ALogP 0.03, HBA 5, HBD 2, PSA 83.19, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCC1
InChIKey: YSFRIMTVIBGECS-PXQJOHHUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.68, ALogP 1.35, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccnc(Oc2ccccc2)c1
InChIKey: PAIFGMYTHMKWMN-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 503.47, ALogP 4.9, HBA 6, HBD 2, PSA 117.11, QED 0.34
Compound (SMILES): [N-]=[N+]=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C(F)(F)C(F)(F)F
InChIKey: CVYHYVKQDOZBNP-LRGKAINGSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.25, ALogP -0.57, HBA 7, HBD 5, PSA 185.08, QED 0.16
Compound (SMILES): O=C(CCn1c(=O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc21)NO
InChIKey: KDNZDCCAECAQCX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.8, ALogP 1.76, HBA 6, HBD 2, PSA 93.33, QED 0.53
Compound (SMILES): CC(C)CCCCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: XZFPOSADGNGYJG-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.45, ALogP 2.46, HBA 7, HBD 3, PSA 99.61, QED 0.37
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(C3CC3)cc2)c2ccc(OC)cc12)C(=O)O
InChIKey: ATLBKEBVHANWAR-ZWGOZCLVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 399.47, ALogP 3.78, HBA 5, HBD 1, PSA 85.6, QED 0.65
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(Cl)c3ccc(OC)nc23)cn1
InChIKey: GFIXZFAEEJIIGX-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 human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 471.01, ALogP 4.86, HBA 7, HBD 2, PSA 92.27, QED 0.41
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1Nc1ccccc1[N+](=O)[O-]
InChIKey: RAEPGZOJNIDSPO-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 303.23, ALogP 2.13, HBA 6, HBD 3, PSA 142.66, QED 0.56
Compound (SMILES): Cc1cc(Cl)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: JUBJKJSNNNKCJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 9.16 nM (pChEMBL 8.039999961853027)
Descriptors: MW 382.81, ALogP 3.27, HBA 7, HBD 2, PSA 111.86, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1O
InChIKey: SPBDIVKIHWMXBI-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 19070 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.33, ALogP 4.44, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): O=C(CCCCCCCNC(=O)c1ncc(-c2ccc(Br)cc2)o1)NO
InChIKey: XUMWRXNKNWOGSW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 181.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 424.3, ALogP 3.68, HBA 5, HBD 3, PSA 104.46, QED 0.31
Compound (SMILES): C[C@@H](O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc3c(c2)OCCO3)n1
InChIKey: BAHBVVGCFLNSRU-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 392.42, ALogP 1.96, HBA 9, HBD 2, PSA 118.11, QED 0.65
Compound (SMILES): C[C@H]1CCCN1C(=O)c1ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c1
InChIKey: YDWWYYKRPBLWJY-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 417.54, ALogP 2.09, HBA 6, HBD 1, PSA 95.5, QED 0.82
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cccc(F)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: PXZCTWSWOQQVIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7998 nM (pChEMBL 5.099999904632568)
Descriptors: MW 526.4, ALogP 5.22, HBA 4, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: ARDQFCMUMCNROQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.32, ALogP 2.65, HBA 3, HBD 1, PSA 60.91, QED 0.77
Compound (SMILES): Cc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccccc23)C(=O)NC1=O
InChIKey: HRWXGFNDIVHNCQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 26750 nM (pChEMBL 4.570000171661377)
Descriptors: MW 410.48, ALogP 3.8, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Br)cc1
InChIKey: UPAKNGUBVJPMDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 289.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.32, ALogP 4.47, HBA 6, HBD 2, PSA 107.72, QED 0.52
Compound (SMILES): CN(C)[C@@H](CNC(=O)N[C@@H](c1ccccc1)C1CC1)Cc1ccc(O)cc1
InChIKey: XXEHPANALJTLPJ-CTNGQTDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 367.49, ALogP 3.32, HBA 3, HBD 3, PSA 64.6, QED 0.67
Compound (SMILES): O=C(CCNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1)NO
InChIKey: LKPWMICESCJZKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.41, ALogP 1.82, HBA 6, HBD 6, PSA 165.31, QED 0.22
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)ccc21
InChIKey: AQZPELVTVIZQQM-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.61, ALogP 2.21, HBA 11, HBD 4, PSA 203.99, QED 0.18
Compound (SMILES): O=C1CCNc2ccc(/C=C/c3ccccc3)cc21
InChIKey: NOWAVVQABOULTC-VOTSOKGWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 249.31, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cccc(/C=C2\SC(=S)N(CC3CCCCC3)C2=O)c1
InChIKey: YCTBYRGPVFEYCT-GDNBJRDFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in LPS induced mouse BMDM cells assessed as reduction in IL-1beta production measured after 30 mins by ELISA assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.56, ALogP 3.12, HBA 5, HBD 1, PSA 80.47, QED 0.62
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC(C(=O)O)C1
InChIKey: RPWZINPOZDOWCQ-UHFFFAOYSA-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/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 493.99, ALogP 5.75, HBA 5, HBD 1, PSA 68.23, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)cc1Cl
InChIKey: DYUPLNDLMDPKAK-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 380.84, ALogP 3.92, HBA 4, HBD 3, PSA 89.7, QED 0.5
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: ONUFUYUXMONZFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.62, ALogP 1.15, HBA 8, HBD 2, PSA 108.63, QED 0.67
Compound (SMILES): CC(C)c1cc(CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)n(-c2cccc(Cl)c2)n1
InChIKey: HBOHPSMLBUIKOO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 479.97, ALogP 4.28, HBA 6, HBD 3, PSA 101.18, QED 0.37
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(Br)ccc32)N1
InChIKey: DLEXZAGDQOLXRC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 416.27, ALogP 4.63, HBA 6, HBD 1, PSA 69.29, QED 0.63
Compound (SMILES): NCCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: QQWDWENNTGRBSM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.18, ALogP 1.3, HBA 7, HBD 5, PSA 150.69, QED 0.22
Compound (SMILES): Cc1csc2c(NC3(CN4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)CC3)ncnc12
InChIKey: QZVBGMRPSQLSEX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 512.49, ALogP 4.26, HBA 7, HBD 1, PSA 78.43, QED 0.53
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: JBXIKFCETHMKIM-PXGKMUFZSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to N-terminal His-tagged recombinant human AF9 YEATS domain (1 to 138 residues) expressed in Escherichia coli 2(DE3)pLysS cells assessed as dissociation constant by ITC assay
Measurement: Kd = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1387.56
Compound (SMILES): CCN(c1ccc(OCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: BZEOMXMBYXHDNR-XQHVLUPWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1006.26
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N(C)C(C)C)co1
InChIKey: FVCAEQYCWWHXIA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.41, ALogP 3.06, HBA 6, HBD 2, PSA 104.54, QED 0.74
Compound (SMILES): N[S+]([O-])(=NC(=O)Nc1c2c(nc(C(F)(F)F)c1C1CC1)CCC2)c1nn(C2CC2)cc1F
InChIKey: NEOMQESFVXKOHA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.47, ALogP 4.07, HBA 5, HBD 2, PSA 121.25, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3ccccn3)C2)c1
InChIKey: UCSMZVJPTHKUHN-CYBMUJFWSA-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 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4ncccc4c3)c3ccccc3n2)n1
InChIKey: SVZUQIARKBPSND-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.42, ALogP 5.29, HBA 5, HBD 1, PSA 63.59, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: XZYKQQFBTOKZBD-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.53, ALogP 4.86, HBA 5, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc([C@](O)(c3c[nH]cn3)C(C)C)cc2)cc1OC
InChIKey: JYSWIJYXLRDECA-NRFANRHFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17A1 C17,20-lyase activity expressed in Escherichia coli using [1,2-3H]-17alpha-hydroxypregnenolone as substrate incubated for 15 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.43, ALogP 3.99, HBA 4, HBD 2, PSA 67.37, QED 0.7
Compound (SMILES): C=CC(=O)N1CC[C@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OC(F)(F)O4)oc2c1
InChIKey: GGWZWWBRQVWQOM-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.26, ALogP 3.5, HBA 6, HBD 1, PSA 78.13, QED 0.76
Compound (SMILES): CN1CCC(NC(=O)Nc2ccc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)C1
InChIKey: JLBJYGMASAPNKQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 504.62, ALogP 3.89, HBA 6, HBD 3, PSA 108.36, QED 0.37
Compound (SMILES): NC(=O)C[C@@H](C#Cc1cccc(C(F)(F)F)n1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BPYRWBDVVRNRRH-QUCCMNQESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 582.5, ALogP 3.43, HBA 5, HBD 2, PSA 114.62, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)NC4CCNC4)c3cc2-c2ccc(C(N)=O)cc2)cc1
InChIKey: FTKQHKUIFQOBKG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 438.53, ALogP 4, HBA 3, HBD 4, PSA 100.01, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C#N)cc4C)c3C2)cc1
InChIKey: CYHHGDKGEJGIJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.59, ALogP 5.58, HBA 8, HBD 1, PSA 124.16, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC
InChIKey: UYIIYBUDDBGQTP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 399.4, ALogP 2.7, HBA 8, HBD 1, PSA 104.94, QED 0.62
Compound (SMILES): CN(c1ncccc1CNc1nc(-c2nc3cc(Cl)ccc3[nH]2)ncc1Br)S(C)(=O)=O
InChIKey: QCJBCPNAXWXMKR-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.82, ALogP 3.84, HBA 7, HBD 2, PSA 116.76, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)c(F)c4)[nH]n3)cc2)no1
InChIKey: CKHIXFGWRKMSQQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 548.62, ALogP 5.52, HBA 7, HBD 3, PSA 117.54, QED 0.27
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CCc3ccc(CF)nc3)cc2n1
InChIKey: DXQRIBGGKFDHAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 403.43, ALogP 4.79, HBA 3, HBD 1, PSA 68.87, QED 0.5
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1Nc1ccccc1
InChIKey: MSSXSKTYCDDOTR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.45, ALogP 2.79, HBA 8, HBD 2, PSA 106.21, QED 0.51
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIKey: CWWDKVDXNLGSHY-VWLOTQADSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 566.58, ALogP 5.22, HBA 8, HBD 0, PSA 87.3, QED 0.29
Compound (SMILES): Fc1ccccc1CC1CCN(CC#Cc2ccc3[nH]ncc3c2)CC1
InChIKey: DGEWDUKPGOVUNO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.44, ALogP 4.01, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4CCC5(CC4)Cc4cc(F)ccc4[C@H]5N)cnc3n2)c1Cl
InChIKey: LCDKHVMBHOTRTK-JOCHJYFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.03, ALogP 4.79, HBA 8, HBD 2, PSA 106.84, QED 0.41
Compound (SMILES): CCCn1cc(C(Cc2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21
InChIKey: SOTHCTKUIZRUQU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 426.33, ALogP 5.98, HBA 3, HBD 0, PSA 22.75, QED 0.37
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cccc(F)c2F)c1C1CC1
InChIKey: BUDFBOPXKLGCPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.45, ALogP 4.02, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): CC(C)=CCOc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: JHWUWRGGFHIVMY-CMDGGOBGSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.46, ALogP 4.37, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)n2-c2ccc(OC)cc2)cc1
InChIKey: SNUWJZHRIRQGKN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 658.76, ALogP 4.61, HBA 10, HBD 3, PSA 153.54, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: QSZLRCIREBTJEI-IABCPXIESA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3410.88
Compound (SMILES): CC1(N)CCN(c2cnc3nc(Oc4cccc(Cl)c4Cl)ccc3n2)CC1
InChIKey: OPHYBUHBYGTOAL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.3, ALogP 4.44, HBA 6, HBD 1, PSA 77.16, QED 0.7
Compound (SMILES): CCn1ncc2c(NN)ncnc21
InChIKey: VOUCPTMJQXHBCP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 60180 nM (pChEMBL 4.21999979019165)
Descriptors: MW 178.2, ALogP 0.13, HBA 6, HBD 2, PSA 81.65, QED 0.5
Compound (SMILES): CC(=O)N1CC2(CC2)c2c(Cl)cccc21
InChIKey: XSASNZFPBJPWRC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 221.69, ALogP 2.74, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1c(/C=C/n2nnnc2CNCCCCCO)cccc1-c1ccccc1
InChIKey: PGJNGNFPXAPZGS-FYWRMAATSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 377.49, ALogP 3.53, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CCCCCOc1c(O)ccc2c1CN1CCc3cc(OCCC)c(O)cc3[C@@H]1C2
InChIKey: CIQIXAAZIFEHQC-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.54, ALogP 5.11, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CNC3)C2)cn(C)c1=O
InChIKey: SETSXBAFXBULLU-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.53, ALogP 2.17, HBA 6, HBD 1, PSA 72.16, QED 0.7
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: YDTHKQISEOGROC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor assessed as stimulation of [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 608.18, ALogP 6.06, HBA 5, HBD 0, PSA 60.93, QED 0.23
Compound (SMILES): CN1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: DVYCBHZUPXFVQA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 374.37, ALogP -0.02, HBA 6, HBD 1, PSA 90.03, QED 0.73
Compound (SMILES): CCOC(=O)COC(=O)Nc1cccc(C)c1C
InChIKey: ICMHCYXEFHLFQE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.28, ALogP 2.42, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C(O)c1ccc2nc(Cn3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)nc3=O)n(C[C@@H]3CCO3)c2c1
InChIKey: XJAJRJNQTHCYHR-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.98, ALogP 4.56, HBA 9, HBD 1, PSA 121.36, QED 0.27
Compound (SMILES): CCC1(CC)C(=O)N(c2cccc(CN3CCN(Cc4cccc5ccccc45)CC3)c2)C1=O
InChIKey: LHQXMLDWDMQPLM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Binding affinity to DPP8 (unknown origin) assessed as inhibition constant
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 455.6, ALogP 4.84, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3cc(C(=O)O)ccc3n2)n1
InChIKey: TUTHXTOOYMLODU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR incubated for 10 mins in presence of NADPH by absorbance based analysis
Measurement: IC50 = 88.49 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.4, ALogP 3.04, HBA 7, HBD 3, PSA 132.94, QED 0.44
Compound (SMILES): Oc1ccc(CCn2c(-c3ccccc3-c3ccccc3)n[nH]c2=S)c(O)c1
InChIKey: GZNAXSINHDYPDL-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 389.48, ALogP 4.93, HBA 5, HBD 3, PSA 74.07, QED 0.42
Compound (SMILES): COC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: VALKBDVUFHAEMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.85, ALogP 3.43, HBA 7, HBD 3, PSA 119.23, QED 0.51
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CCN(C)C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: GUBAXMRVTIMLGI-JHOUSYSJSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 616.8, ALogP 4.1, HBA 7, HBD 3, PSA 103.37, QED 0.33
Compound (SMILES): CCOc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: QWGMHLJVSGXXTL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 242.25, ALogP 3.16, HBA 3, HBD 0, PSA 45.91, QED 0.83
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HKPIERLZGGUUMI-SCFUHWHPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of human alpha 2C adrenergic receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.38, ALogP 1.67, HBA 8, HBD 4, PSA 112.66, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)NCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
InChIKey: ZOJWMCDSTRTTOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 970.83, ALogP 3.13, HBA 16, HBD 6, PSA 271.6, QED 0.04
Compound (SMILES): C[C@@H]1CN(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1c1nc2c(F)cc(C(=O)O)cc2s1
InChIKey: IKRITUFFXSAEFS-CYBMUJFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 561.47, ALogP 6.68, HBA 7, HBD 1, PSA 82.7, QED 0.28
Compound (SMILES): O=C(O)c1ccc2c(Cl)ccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: SFMVCYCXQXRLNG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.78, ALogP 2.78, HBA 5, HBD 2, PSA 109.25, QED 0.74
Compound (SMILES): COCCNC(=O)c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: VXAZUTVRPYLBMY-QFBILLFUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 230.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.4, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccccc1F
InChIKey: AWLLTZBWKFVSNN-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 612.73, ALogP 5.95, HBA 8, HBD 2, PSA 134.23, QED 0.22
Compound (SMILES): O=C(Nc1ccc(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1)c1ccc2nccn2c1
InChIKey: INLPCBHKPIRAQC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.39, ALogP 4.77, HBA 9, HBD 4, PSA 141.97, QED 0.09
Compound (SMILES): COc1c(NCc2ccc(OCc3ccc(F)cc3)c(CNCCO)c2)cccc1-c1ccc2ccccc2c1
InChIKey: ZURCQMHMMRISBQ-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/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 536.65, ALogP 6.93, HBA 5, HBD 3, PSA 62.75, QED 0.15
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3ccc(F)cc32)N1
InChIKey: ACVBPPOFEBOKAC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 355.37, ALogP 4.01, HBA 6, HBD 1, PSA 69.29, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(Cl)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: JPJJFSWDZSKMNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 440.91, ALogP 4.31, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): O=C(NO)c1nc(COc2ccc(-c3ccc(Cl)cc3)cc2)no1
InChIKey: HZFSCQWDSRTDCJ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.74, ALogP 3.09, HBA 6, HBD 2, PSA 97.48, QED 0.54
Compound (SMILES): COc1ccc(CCn2ccnc2C(=O)O)cc1OC
InChIKey: JOWCVKWZTZZNMO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 1.84, HBA 5, HBD 1, PSA 73.58, QED 0.87
Compound (SMILES): O=C1NC(Nc2ncccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NLNMWQUTXDGLJU-WDZFZDKYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cc4ccccc4cn3)nc2c1F
InChIKey: ITHBHDXBAMEOLG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.51, ALogP 3.97, HBA 9, HBD 2, PSA 109.67, QED 0.36
Compound (SMILES): O=C(O)c1cccc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1
InChIKey: POFXAPDSYQCJNI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.8, ALogP 5.31, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(NCc1cn2cc(CN3CCCC(F)(F)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GZUZDNZTMKMFPA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 452.47, ALogP 2.5, HBA 7, HBD 1, PSA 84.01, QED 0.5
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@@H]1OC(=O)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: LBTKKWCXGRBUKR-FIPBQVIFSA-D
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1661.33
Compound (SMILES): CCCNc1nc(-c2ccc(O)cc2O)cs1
InChIKey: BZWKHXYPFWEUPZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 250.32, ALogP 3.04, HBA 5, HBD 3, PSA 65.38, QED 0.78
Compound (SMILES): O=S(=O)(Oc1cccc(Br)c1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(-n2ccnc2)cc1
InChIKey: CNOJWBLQWGAJGX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3cccc4[nH]ncc34)cn2c1
InChIKey: OHGRSMUXYWNJDP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 305.34, ALogP 2.45, HBA 4, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4oc4ccccc45)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: LGDABUGXOHNDJY-WGQQHEPDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.41, ALogP 2.75, HBA 8, HBD 3, PSA 113.77, QED 0.37
Compound (SMILES): Oc1ccc(C(c2ccc(Cl)cc2)n2cncn2)cc1Br
InChIKey: PNEKFIAAPAYOBL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.301 nM (pChEMBL 8.640000343322754)
Descriptors: MW 364.63, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.76