lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): c1csc(-c2n[nH]cc2-c2ccnc3ccccc23)c1
InChIKey: IPYHSGOSLLXUJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(-c2n[nH]c(C3CC3)c2-c2ccnc3ccccc23)nc1
InChIKey: KUWVOCJVMUNDRT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 312.38, ALogP 4.56, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Cc1cccc(-c2[nH]nc(C)c2-c2ccnc3ccccc23)n1
InChIKey: AMZUNRUJZDTWPE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 300.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)NCC3
InChIKey: ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): CC1=NCCc2c1n(C)c1ccccc21
InChIKey: VFTZQBYIXCTPAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.54, HBA 2, HBD 0, PSA 17.29, QED 0.62
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): O=C1CC2CCC1C(N1CCCCC1)C2c1c[nH]c2ccccc12
InChIKey: SQIRNABIBUHYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 322.45, ALogP 4.11, HBA 2, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): CC1CN(c2cccc(Cl)n2)NC(=O)N1
InChIKey: QVFPFVBPNCESQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 226.67, ALogP 1.16, HBA 3, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): COc1cccc(N2CCNC(=O)N2)n1
InChIKey: SISRPFZMUSZKMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 208.22, ALogP 0.12, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): O=C1NCCN(c2nc3ccccc3o2)N1
InChIKey: SBNYIFCMLKIVOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 218.22, ALogP 0.86, HBA 4, HBD 2, PSA 70.4, QED 0.74
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccccc2COc2ccc(C(=O)C(=O)O)cc2)cc1
InChIKey: KUDWMAZIIZIKJD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Concentration required for 50% Inhibition of activity against Yersinia Protein-tyrosine phosphatase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): O=C(O)C(=O)c1ccc(O)cc1
InChIKey: KXFJZKUFXHWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.13, ALogP 0.66, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2cccc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIKey: IGKPEWFTXRJBNB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Concentration required for 50% Inhibition of activity against Yersinia Protein-tyrosine phosphatase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): COC1(c2cc(S(=O)(=O)c3ccc4c(ccc(=O)n4C)c3)ccc2C)CCOCC1
InChIKey: JCLJFYNJMKDEKD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.52, ALogP 3.33, HBA 6, HBD 0, PSA 74.6, QED 0.64
Compound (SMILES): COC1(c2cc(Sc3ccc4c(c3)CCC(=O)N4C)cc(F)c2C)CCOCC1
InChIKey: CTCDRIMDARKRSO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.53, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)O
InChIKey: MSDYOIFQIQQZTB-CGRXUFDKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 570.69, ALogP 4.84, HBA 5, HBD 3, PSA 114.97, QED 0.37
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)O
InChIKey: YDLWYWQZDXFNQZ-JLPUWOMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 600.72, ALogP 4.64, HBA 6, HBD 3, PSA 124.2, QED 0.33
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: KJTYZDORHCDZPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TbetaR-1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C1NCCN(c2ccccc2)N1
InChIKey: PBAAMDZDOAGGRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 177.21, ALogP 0.72, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CC(=O)S[C@@H](C(=O)c1cccc(F)c1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PZYULGLJQCUJFF-FUEDEBDSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.43, ALogP 2.37, HBA 5, HBD 1, PSA 91.75, QED 0.76
Compound (SMILES): O=C1NCCN(c2cc(F)cc(F)c2)N1
InChIKey: WTUHKBNSUJZYAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.19, ALogP 1, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): COc1cccc2sc([C@@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]c(C(N)=O)cc34)cc12
InChIKey: ODLZCXQLQFUXJP-OKYOBFRVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 12.36 nM (pChEMBL 7.909999847412109)
Descriptors: MW 505.64, ALogP 4.64, HBA 6, HBD 3, PSA 100.81, QED 0.32
Compound (SMILES): CSc1cccc(N2CCNC(=O)N2)c1
InChIKey: NOPCCTYUVZOOFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.3, ALogP 1.44, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): COCCOCC1CN(c2ccccc2)NC(=O)N1
InChIKey: SMSYZBWDKSGUEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.31, ALogP 0.75, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): O=C1NC(CO)CN(c2ccccc2)N1
InChIKey: KWGIXVFJNNHVHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.23, ALogP 0.08, HBA 3, HBD 3, PSA 64.6, QED 0.64
Compound (SMILES): c1ccc(-c2c[nH]nc2-c2ccnc3ccccc23)nc1
InChIKey: NTTXUTQNMJFOSU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Brc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: DIDDNVPEZKJYOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.21, ALogP 4.45, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCc1ccc(F)cc1)CC2
InChIKey: XAAOJZOWHOQYAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.45, ALogP 4.7, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: GKYQXENNXMLCDY-YHYOEJKBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 996.27, ALogP 0.38, HBA 12, HBD 10, PSA 334.41, QED 0.06
Compound (SMILES): CC1(C)CCCN(CCCCC2CCCc3ccccc32)C1
InChIKey: JAJILYYYWBUWHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 299.5, ALogP 5.4, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCCC(C)(C)C1
InChIKey: WEUUSZNKIJMTMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 329.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): O=C(O)c1cc(Cc2ccc(Cl)cc2)[nH]n1
InChIKey: YKKXGQMJMUSFFP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 236.66, ALogP 2.35, HBA 2, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): Cc1cccc(N2CCNC(=O)N2)c1
InChIKey: ARWMEQVLMJCDKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 191.23, ALogP 1.03, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NCCN(c2cccc(Br)c2)N1
InChIKey: GSWSPJWXLSVZMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 256.1, ALogP 1.48, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): Cc1cc(C)cc(N2CCNC(=O)N2)c1
InChIKey: KSXUWPVOGDIHPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 205.26, ALogP 1.34, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5c(C)cccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: ZRZHPXBPYCNVBE-HBMCJLEFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): Fc1ccc(OCCCN2CCCCC2)cc1
InChIKey: TZYJWARWZPFUOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.32, ALogP 3.08, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCCCC(C)NC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C2N=NN=N2)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PIFJAQUHXGDBEC-PTOFZMKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 637.74, ALogP 4.84, HBA 10, HBD 4, PSA 192.5, QED 0.2
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5oc(C)cc45)[C@H](C)C3)cc12
InChIKey: NNWMNOCTZDIGBT-RLLQIKCJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 465.62, ALogP 5.97, HBA 6, HBD 1, PSA 55.07, QED 0.36
Compound (SMILES): O=C1NC(Oc2ccc(F)cc2)CN(c2ccccc2)N1
InChIKey: FOESFKJBZQTYHJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 287.29, ALogP 2.27, HBA 3, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@@H](C)C3)cc12
InChIKey: MAOCCUAKRQNENS-KSZLIROESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 493.63, ALogP 4.5, HBA 6, HBD 3, PSA 100.81, QED 0.34
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: BRAWOEHBVBILRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 350.44, ALogP 4.34, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@H](C)C3)cc12
InChIKey: MBTNZOCGXGVNLT-AABGKKOBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 464.63, ALogP 5.71, HBA 5, HBD 2, PSA 57.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CCCCN1CCCC(C)(C)C1)CCC2
InChIKey: GEKGBTFUHITOQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 329.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@H](c4cc5cccc(F)c5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: LVZXIRSLFCVVQC-BJLQDIEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 19.38 nM (pChEMBL 7.710000038146973)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@@H]1C(=O)O
InChIKey: XKNKIJOITBWHMM-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for binding affinity against rat brain Cholecystokinin type B receptor expressed in CHO cells.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 621.13, ALogP 5.16, HBA 6, HBD 3, PSA 124.2, QED 0.32
Compound (SMILES): CC(C)C[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C
InChIKey: PZUFIKPNHUHVHX-POOCDACNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 748.92, ALogP -1.34, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C
InChIKey: ZJTJPPYYVAPJID-HLYNNXGTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 768.91, ALogP -1.53, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: ZATZDNPVDSSIMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 290.3, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(-c2n[nH]cc2-c2ccnc3ccccc23)c1
InChIKey: UZNTWHBHIHKRLK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.32, ALogP 5.31, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=O)CBr)cc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: KPPZFLDCDSRLHB-CYQHNISFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 871.83, ALogP 3.91, HBA 8, HBD 7, PSA 206.27, QED 0.06
Compound (SMILES): COc1cccc(N2CCNC(=O)N2)c1
InChIKey: CMXDPSSUGYBWKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 207.23, ALogP 0.73, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): O=C1NCCN(c2cccc(C(F)(F)F)c2)N1
InChIKey: CQXZYKAAGMNDKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 245.2, ALogP 1.74, HBA 2, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cc1cc(C)c2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)sc2c1
InChIKey: QMPZARCIMMEYTD-BDTNDASRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 104.63 nM (pChEMBL 6.980000019073486)
Descriptors: MW 462.66, ALogP 6.32, HBA 4, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GZNDUKANJZIZOT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 21910 nM (pChEMBL 4.659999847412109)
Descriptors: MW 221.26, ALogP 1.35, HBA 4, HBD 0, PSA 49.62, QED 0.56
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](c2ccc(Cl)cc2)C[C@@H]1C(=O)O
InChIKey: FCOZCLZQROEVPT-ONFOHCMRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 605.14, ALogP 5.5, HBA 5, HBD 3, PSA 114.97, QED 0.33
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@H](C)C3)cc12
InChIKey: MAOCCUAKRQNENS-SQNIBIBYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 493.63, ALogP 4.5, HBA 6, HBD 3, PSA 100.81, QED 0.34
Compound (SMILES): c1ccc(OCCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: KFEQSXYFANTPFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 306.41, ALogP 4, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@@H](C)C3)cc12
InChIKey: MAOCCUAKRQNENS-BZSNNMDCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 6.61 nM (pChEMBL 8.180000305175781)
Descriptors: MW 493.63, ALogP 4.5, HBA 6, HBD 3, PSA 100.81, QED 0.34
Compound (SMILES): CC(=O)Oc1cccc(N2CCN(C)CC2)c1.O=C(O)C(=O)O
InChIKey: NTADLGJCFCFZAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 234.3, ALogP 1.36, HBA 4, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): Cn1c2c(c3ccccc31)CC(CCCOc1ccc(N)cc1)CC2
InChIKey: DDCISLCPYNYVEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 4.72, HBA 3, HBD 1, PSA 40.18, QED 0.54
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@H](c4cc5cccc(F)c5s4)C[C@H]3C)cccc2[nH]1
InChIKey: LVZXIRSLFCVVQC-HBFSDRIKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCCC(C)(C)C1
InChIKey: SNLOFIRURZRKNV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 329.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CC1CN(c2cccc(F)c2)NC(=O)N1
InChIKey: LHYOAYVSZTZMBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 209.22, ALogP 1.25, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(CC(=O)O)cc3CC[C@@H]12
InChIKey: FXIUHIZEXRJKMN-RHSMWYFYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 287.36, ALogP 2.14, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4cnc5ccccc5c4)cc3CC[C@@H]12
InChIKey: WWMGAPRXPIKGFI-PVKGSEOFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 1 enzyme based on the conversion of [3H]T to [3H]-DHT in nuclear membrane preparations from human scalp
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 382.51, ALogP 5.23, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: YXAKCQIIROBKOP-HSSGTREWSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5133 nM (pChEMBL 5.289999961853027)
Descriptors: MW 308.33, ALogP 3.84, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: BUWQOPHMYRXMLL-NXZHAISVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)CSC/C1=C\c1ccc(O)c(O)c1
InChIKey: OCEQKZUESGBZAG-ACFHMISVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.4, ALogP 3.29, HBA 6, HBD 4, PSA 97.99, QED 0.49
Compound (SMILES): Cc1nn(C)c(SCC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])nc1=O.[Na+]
InChIKey: BGXLWCVIFXMPDS-JXLXBRSFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 389.42, ALogP -1.81, HBA 9, HBD 1, PSA 142.77, QED 0.36
Compound (SMILES): CCc1c(C)nc(O)c(N)c1C(=O)c1cc(C)cc(C)c1
InChIKey: QLEXSWQYUHOSAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presence of poly(c)-oligo-(dG)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.36, ALogP 3.09, HBA 4, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): Cc1ccc(Cc2cnc(SCc3ccccc3)nc2O)cn1
InChIKey: HWUJZFCDCOETJM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.42, ALogP 3.77, HBA 5, HBD 1, PSA 58.9, QED 0.57
Compound (SMILES): Cc1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)nc2O)cn1
InChIKey: PMKKSYRAPLEREH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.61, ALogP 6.15, HBA 5, HBD 1, PSA 58.9, QED 0.22
Compound (SMILES): CC(C)C[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C
InChIKey: PWZNYVOVYOCFLQ-CJQGIMJOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 734.9, ALogP -1.73, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): N#Cc1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: AEZYXJBLXSOKID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.52, ALogP 5.96, HBA 4, HBD 1, PSA 62.48, QED 0.42
Compound (SMILES): Cn1nnnc1S[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]21.[Na+]
InChIKey: IRQNOZYHIADDKZ-HSASPSRMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 440.46, ALogP -0.29, HBA 10, HBD 1, PSA 147.82, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(N)cccn12
InChIKey: KNZSIRUHLKZKIH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 350.47, ALogP 3.77, HBA 4, HBD 1, PSA 63.63, QED 0.71
Compound (SMILES): C=CC1=C(C)c2cc1cc1[nH]c(cc3nc(cc4[nH]c(c2)c(C=C)c4C)C(C)=C3CCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(=O)N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2CC[C@@H](C(=O)NCC(N)=O)N2)c(CCC(=O)O)c1C
InChIKey: YRAYEFJLJVQOGM-ZSMQSLBTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to bind to Gonadotropin-releasing hormone receptor was evaluated in vitro by displacement assay using [125I][D-Lys6]-GnRH as radioligand
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1821.16
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(-c4cccs4)cc3CC[C@@H]12
InChIKey: GUFSVRJDNQUVLC-IEBWSBKVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 1 enzyme based on the conversion of [3H]T to [3H]-DHT in nuclear membrane preparations from human scalp
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.45, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4cncc5ccccc45)cc3CC[C@@H]12
InChIKey: AVSCJIDSYOHITA-WDWPAEOMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 1 enzyme based on the conversion of [3H]T to [3H]-DHT in nuclear membrane preparations from human scalp
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 382.51, ALogP 5.23, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: FTEGUKWEUQPKIS-YDWXAUTNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as substrate assessed as formation of cortisol after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 4423 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1
InChIKey: MOPYIPOZUDHBJM-IJIVKGSJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 298.29, ALogP 2.8, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Cc2ccccc21
InChIKey: PPOMQCAGVJQMEO-KPKJPENVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(O)c(O)c2)CNC/C1=C\c1ccc(O)c(O)c1
InChIKey: PDMLLACYCDASEZ-HGYMEXNASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.35, ALogP 2.15, HBA 6, HBD 5, PSA 110.02, QED 0.42
Compound (SMILES): COc1cc(Nc2ccnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: AERMIYOZZGPJIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.24, ALogP 5.31, HBA 5, HBD 1, PSA 52.61, QED 0.65
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: WJNXCARNBUNEMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 516.43, ALogP 4.85, HBA 8, HBD 2, PSA 91.67, QED 0.39
Compound (SMILES): CCC(=O)Nc1c(Cc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: XNJVLUPVBPMIAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.44, ALogP 3.8, HBA 2, HBD 2, PSA 61.96, QED 0.88
Compound (SMILES): O=C(/C=C/c1c[nH]cn1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: UTURZGJUCOCMPA-FJGJKVCZSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.31, ALogP -0.96, HBA 5, HBD 2, PSA 123.67, QED 0.42
Compound (SMILES): Cn1cnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: KPGDMUBXWKKPLM-HNJRQZNRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.38, ALogP -1.48, HBA 8, HBD 1, PSA 125.7, QED 0.4
Compound (SMILES): Cc1cc(C)c(Cc2cnc(SCCCCCCCCc3ccccc3)nc2O)cn1
InChIKey: XYDRPXPZSHKCFL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 435.64, ALogP 6.46, HBA 5, HBD 1, PSA 58.9, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)CC/C1=C\c1ccc(O)c(O)c1
InChIKey: MJDXEGMXLDBXSV-FNCQTZNRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.33, ALogP 3.34, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4ccc5ccccc5n4)cc3CC[C@@H]12
InChIKey: QVPLBKWLNPYHDK-VPXQYHAPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 1 enzyme based on the conversion of [3H]T to [3H]-DHT in nuclear membrane preparations from human scalp
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.51, ALogP 5.23, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(CC(=O)NC(C)(C)C)cc3CC[C@@H]12
InChIKey: BRVXXMIYHWOSRZ-DYESRHJHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 1 enzyme based on the conversion of [3H]T to [3H]-DHT in nuclear membrane preparations from human scalp
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.48, ALogP 2.97, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: ASBSPLWAZVMYMN-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 327.32, ALogP 0.01, HBA 5, HBD 3, PSA 127.25, QED 0.4
Compound (SMILES): NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+]
InChIKey: LAWCTDDXBQPGSI-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.34, ALogP -0.59, HBA 5, HBD 3, PSA 150.11, QED 0.49
Compound (SMILES): O=C1NCC[C@@H]1NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: NBFLGLXSKVYDRD-UHRUZOLSSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 2246 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.31, ALogP -2.33, HBA 5, HBD 3, PSA 136.12, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: BRHLUELBKABILP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 487.39, ALogP 5.27, HBA 7, HBD 1, PSA 79.64, QED 0.43
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCO)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: GCFYFSXVZCZHBK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 560.48, ALogP 4.55, HBA 9, HBD 2, PSA 103.11, QED 0.33
Compound (SMILES): CC(C)(O)c1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: VOBYADWYPHDWOP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.59, ALogP 6.31, HBA 4, HBD 2, PSA 58.92, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN(C)CCN(C)C)c(OC)cc23)c(Cl)cc1Cl
InChIKey: GPCRIJCMKHJUFK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.47, ALogP 5.44, HBA 8, HBD 1, PSA 82.88, QED 0.31
Compound (SMILES): O=C(O)CCCCCCCCCCCCCCc1ccc(I)cc1
InChIKey: YAONEUNUMVOKNQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.4, ALogP 6.99, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)COC/C1=C\c1ccc(O)c(O)c1
InChIKey: WJXMHIODWHBGHP-ACFHMISVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.33, ALogP 2.58, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): CCCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
InChIKey: SUGCHLACYQMXHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 558.51, ALogP 5.97, HBA 8, HBD 1, PSA 82.88, QED 0.29
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)CCC/C1=C\c1ccc(O)c(O)c1
InChIKey: JZODVJPLOFJTJZ-VOMDNODZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.36, ALogP 3.73, HBA 5, HBD 4, PSA 97.99, QED 0.49