lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cccc2)cc1
InChIKey: NIVLUABJSRHBFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 221.28, ALogP 1.88, HBA 3, HBD 0, PSA 39.07, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccc3ccccc32)cc1
InChIKey: XRGCFRFZQVGLLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 271.34, ALogP 3.03, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2ccc3cc(O)ccc3c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: FJTDUQZQFNOEFI-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 591.73, ALogP 4.13, HBA 7, HBD 6, PSA 147.99, QED 0.14
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2ccc(-c3ccc(O)cc3)cc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: YJWDSNSUCGERRI-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 617.77, ALogP 4.64, HBA 7, HBD 6, PSA 147.99, QED 0.12
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: YPHDIMUXXABSSO-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 617.77, ALogP 4.64, HBA 7, HBD 6, PSA 147.99, QED 0.12
Compound (SMILES): Cc1cc(O)cc2cc3c(c(O)c12)C(=O)CCC3O
InChIKey: LIETVYHJBSLSSW-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to HuR after 24 hrs by microdialysis method
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 258.27, ALogP 2.57, HBA 4, HBD 3, PSA 77.76, QED 0.68
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)CC[C@@H]1C
InChIKey: CIZANEHLUXUQLN-ITWDEHAESA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 720.99, ALogP 5.27, HBA 10, HBD 4, PSA 152.53, QED 0.1
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)NCCOCCOCCNC(=O)CCCCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)CC[C@@H]1C
InChIKey: TXKOBDKSOBOGPS-YOVBBAPFSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 973.02
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)NCCCC[C@H](NC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)CC[C@@H]1C
InChIKey: VFRRNIZSHOFSHA-UHLJOFGKSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 644.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1177.44
Compound (SMILES): CCN(CC)C(=S)SC(C)C(=O)c1cc(Br)ccc1O
InChIKey: HVRHCSIDVDSPOZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.34, ALogP 4.09, HBA 4, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CN1CCCN=C1/C=C/c1cccc(O)c1
InChIKey: VRYKTHBAWRESFI-VOTSOKGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 216.28, ALogP 2.14, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): COc1cc(CCN(C)N)cc(OC)c1OC
InChIKey: WPIATXXGDNTGJB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 240.3, ALogP 1.06, HBA 5, HBD 1, PSA 56.95, QED 0.59
Compound (SMILES): CCN(N)CCc1ccccc1
InChIKey: KUUDBTUHESZGEN-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 164.25, ALogP 1.42, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CCN(N)CCc1ccc(OC)cc1
InChIKey: KQFNYKZPBWSVPY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 194.28, ALogP 1.43, HBA 3, HBD 1, PSA 38.49, QED 0.57
Compound (SMILES): CCN(N)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: HZJOYUNZELOBLF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.33, ALogP 1.45, HBA 5, HBD 1, PSA 56.95, QED 0.59
Compound (SMILES): CCCc1ccc(Oc2ccc(N)cc2)c(O)c1
InChIKey: CIKCANOTXAHYEO-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 243.31, ALogP 3.72, HBA 3, HBD 2, PSA 55.48, QED 0.8
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3cccc(Br)c3[nH]c12
InChIKey: CMILZUZLXJQSGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human GST fused Pim1 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 313.15, ALogP 4.38, HBA 1, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): CCc1cccc2c1[nH]c1c2ccc2c(C=O)c[nH]c21
InChIKey: ZRRGYYZOLYHGAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human GST fused Pim1 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 262.31, ALogP 4.18, HBA 1, HBD 2, PSA 48.65, QED 0.52
Compound (SMILES): Nc1sc(-c2cncnc2)c2c1C(=O)c1ccccc1-2
InChIKey: GFFVGEFXFFISJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO FlpIn cells assessed as inhibition of of N(6)-(R-phenylisopropyl)adenosine-induced ERK1/2 phosphorylation
Measurement: Kd = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC1=O
InChIKey: IJZLPDMLJGSJCC-GTBINUOFSA-N
Target: Tumor necrosis factor receptor superfamily member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P25942
Assay: Inhibition of recombinant human CD40L:mouse CD8 tail binding to human CD40 by surface plasmon resonance method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2471.98
Compound (SMILES): NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)NCCCC[C@@H]1CNC(=O)C[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)C1
InChIKey: XPUDFSGPDFDLMZ-QCEZFXFPSA-N
Target: Tumor necrosis factor receptor superfamily member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P25942
Assay: Inhibition of recombinant human CD40L:mouse CD8 tail binding to human CD40 by surface plasmon resonance method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2286.84
Compound (SMILES): NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)NCCCOCC(COCCCNC(=O)CCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)(COCCCNC(=O)CCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)CCC(N)=O
InChIKey: UNHGPJBCVIVFBX-AIAPBGOKSA-N
Target: Tumor necrosis factor receptor superfamily member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P25942
Assay: Inhibition of recombinant human CD40L:mouse CD8 tail binding to human CD40 by surface plasmon resonance method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 2265.73
Compound (SMILES): O=C1CC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: IDLAOWFFKWRNHB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1 in human H1299 cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 283.93, ALogP 4.07, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: GVKZXOPDHDJFTL-ICNDPDAVSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Binding affinity to wild-type c-Jun homodimer at by circular dichroism spectroscopy
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 4657.53
Compound (SMILES): CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O
InChIKey: VSODLHSFRVYYBZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.51, HBA 4, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): CC(C)CN(N)CCc1ccccc1
InChIKey: YUUZCFKPFROPGT-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 192.31, ALogP 2.06, HBA 2, HBD 1, PSA 29.26, QED 0.57
Compound (SMILES): COc1ccc(CCN(N)CC(C)C)cc1
InChIKey: OSCSOCYOPLCFBM-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 222.33, ALogP 2.07, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CN(N)CCCc1ccccc1
InChIKey: XBWDGBQXJZSLJF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 164.25, ALogP 1.42, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): NNCC(O)c1ccccc1
InChIKey: KSOOBHGJJYAGNP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 152.2, ALogP 0.18, HBA 3, HBD 3, PSA 58.28, QED 0.43
Compound (SMILES): COc1cccc(C(O)CNN)c1
InChIKey: SOCZTPZYPMKIIU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 182.22, ALogP 0.19, HBA 4, HBD 3, PSA 67.51, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c2ccc2c(C=O)c[nH]c21
InChIKey: OGEKUJPOQMHESI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human GST fused Pim3 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 248.28, ALogP 3.92, HBA 1, HBD 2, PSA 48.65, QED 0.49
Compound (SMILES): Nc1sc(-c2ccccc2)cc1C(=O)c1ccccc1
InChIKey: WICIJBIBAZXXET-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO FlpIn cells assessed as inhibition of of N(6)-(R-phenylisopropyl)adenosine-induced ERK1/2 phosphorylation
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.36, ALogP 4.23, HBA 3, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIKey: PWGWYCCXYVMVCW-BYVXVEJPSA-N
Target: Serine palmitoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15269
Assay: Inhibition of human recombinant SPT1 activity in LCB1 transfected human HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 659.82, ALogP 5.88, HBA 7, HBD 5, PSA 187.53, QED 0.06
Compound (SMILES): O=C(CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)Nc1ccc2c(Cl)c(OCCc3ccccc3)oc(=O)c2c1
InChIKey: VVVPWOUPIRZCAH-PCJZJSDKSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 in intact schizonts
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 768.38, ALogP 6.09, HBA 8, HBD 5, PSA 167.87, QED 0.06
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccccc3)c12
InChIKey: JPWZTNIDHIJKIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): COc1ccc(C(O)CNN)cc1
InChIKey: UDMZZPJPUYHYFC-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 182.22, ALogP 0.19, HBA 4, HBD 3, PSA 67.51, QED 0.46
Compound (SMILES): CN(N)CC(O)c1ccccc1
InChIKey: AZQFNDSMVBYRQK-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 166.22, ALogP 0.53, HBA 3, HBD 2, PSA 49.49, QED 0.51
Compound (SMILES): CN(N)CC(O)c1ccccc1Cl
InChIKey: KSDSEQBRJRMSAK-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 200.67, ALogP 1.18, HBA 3, HBD 2, PSA 49.49, QED 0.57
Compound (SMILES): CN(N)CC(O)c1ccc(Cl)cc1
InChIKey: JWRCXWFRSWXHSV-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 200.67, ALogP 1.18, HBA 3, HBD 2, PSA 49.49, QED 0.57
Compound (SMILES): COc1cccc(C(O)CN(C)N)c1
InChIKey: UOUIBHAVANRKIU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 196.25, ALogP 0.53, HBA 4, HBD 2, PSA 58.72, QED 0.54
Compound (SMILES): Nc1ccccc1C(=O)c1ccccc1
InChIKey: MAOBFOXLCJIFLV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 197.24, ALogP 2.5, HBA 2, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIKey: AAWZQALNAHGICT-VUBDRERZSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to Cyclin A by competitive binding assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 721.84, ALogP -3.43, HBA 9, HBD 13, PSA 352.4, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIKey: UAPDYJVSMFVOPB-RSYUGDCRSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to Cyclin A by competitive binding assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 680.78, ALogP -1.92, HBA 8, HBD 10, PSA 295.75, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIKey: FHDYESQEQLMXSO-KTHKBMNISA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to Cyclin A by competitive binding assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 721.88, ALogP -1.08, HBA 8, HBD 11, PSA 302.53, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FBVZNOUMPLEOOX-YNAZAZDCSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to Cyclin A by competitive binding assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 702.91, ALogP -1.4, HBA 8, HBD 12, PSA 309.31, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VGASUOABHYSUTD-KEOOTSPTSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to Cyclin A by competitive binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 745.89, ALogP -3.39, HBA 9, HBD 13, PSA 355.48, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O
InChIKey: LRFOSVFQTLYKFG-KEOOTSPTSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to Cyclin A by competitive binding assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 780.33, ALogP -2.74, HBA 9, HBD 13, PSA 355.48, QED 0.03
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: DIZKXBOQGMAUNQ-MIRSWJSKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 832.96, ALogP 4.01, HBA 8, HBD 8, PSA 250.81, QED 0.04
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: OXCDRCGLQPSXNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1cccc(-c2n[nH]c3ncnc(N)c23)c1
InChIKey: YWFCZWIMKXLKJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1ccccc1-c1n[nH]c2ncnc(N)c12
InChIKey: CPMNKRVPHIWHLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1cccc(-c2n[nH]c3ncnc(N)c23)c1C
InChIKey: AOJDXERKDPWWFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 239.28, ALogP 2.22, HBA 4, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1O
InChIKey: ICDCVRJWUJSYAX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 279.28, ALogP 2.32, HBA 6, HBD 2, PSA 105.36, QED 0.66
Compound (SMILES): CON(C)C(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: FQOSZELLQXJGPI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 249.35, ALogP 3.01, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=c1c(/C=C/c2ccccc2)coc2ccccc12
InChIKey: OJOZCFQKBIPBPF-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Mixed type inhibition of human recombinant MAO-B by Lineweaver-Burk plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): COc1ccc(C(O)CN(C)N)cc1
InChIKey: QHPZNFKCSMXXTG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 196.25, ALogP 0.53, HBA 4, HBD 2, PSA 58.72, QED 0.54
Compound (SMILES): CN(N)CC(O)c1ccc(F)cc1
InChIKey: IFUPYFVHWBWYTO-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 184.21, ALogP 0.66, HBA 3, HBD 2, PSA 49.49, QED 0.54
Compound (SMILES): COc1ccc(C(O)CN(C)N)c(OC)c1OC
InChIKey: BFPHJTDYFNZRPQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 256.3, ALogP 0.55, HBA 6, HBD 2, PSA 77.18, QED 0.57
Compound (SMILES): CN(N)CC(O)c1ccc2c(c1)OCCO2
InChIKey: FOEZTHRTTURWLX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 224.26, ALogP 0.3, HBA 5, HBD 2, PSA 67.95, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: VYNJSODGNQMZTE-UVCKEGSZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2888.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CKLUZIMAKNEDFT-RNJLPBLTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 3044.73
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: GGORSCVXKXKHSL-MEKZBXSASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 3157.89
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MIXLJQCVGOMUAY-JWLIDDBCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 3271.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: GCAHHKKTMYGLRK-HYKOQHOHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3342.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IQEXWNMHBMERCT-NCXULNMBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3534.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GYYIJDXFHNHYPI-YJMFDZMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 3544.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: VWBPLONFZAKNAY-VVRQVLDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 3487.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: GPCMBIWOWUCPEC-VVRQVLDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 3487.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: VQKRGMYOAWQGCE-DAANGFKWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 3502.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: USOOYGCAAUEROH-CKTZZTQPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 3468.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: SIUOKPRXJGQHPX-HWJJUXEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 3607.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QUDSBEUEJPRFOE-DPKAVDCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2733.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JGAFFDLRKRXSFX-ZTEIHLRUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2718.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: OSXIODYKTPSRPH-ZTEIHLRUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2718.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: HHOMTASMRVIHQK-DPKAVDCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2733.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CROXXSQCJPNLRB-DPKAVDCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2733.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC
InChIKey: ZELHPOQBYBCJFP-XMPBDRSBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 2699.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JUUCCZVNXSUGRJ-PAXVHODLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 2733.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ICALFFVDIKUQOI-NZVAUISQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2709.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MCPGNKQUPZAGMY-XMPBDRSBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2699.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: KBQGUFHFYJUQAA-CIYDSOONSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2690.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: OJPXEBXAMSBWPY-PAXVHODLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2733.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ROIUPYVFSXZOEO-UGWUMARISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 2789.41
Compound (SMILES): CC(C)(C)c1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: SODYJCMOYUIBII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 267.34, ALogP 2.9, HBA 4, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2ccc(O)cc2)c2c(N)ncnc21
InChIKey: KLQFKOVDEHUNHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74