lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VUZVDXABWUOABD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 87.13, QED 0.45
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: NYQWECLBSROSIH-YHBQERECSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.69, ALogP 4.81, HBA 10, HBD 2, PSA 127.57, QED 0.29
Compound (SMILES): CC#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: BZIBZWXDZYVFCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 304.39, ALogP 3.86, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: YFPNAYXYKXAKJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OC)ccc2n1C
InChIKey: KKLZNQRBJZRIGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 256.35, ALogP 2.64, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1
InChIKey: FMETVQKSDIOGPX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIKey: HYFHYPWGAURHIV-JFIAXGOJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): Nc1n[nH]c(-c2ccccn2)n1
InChIKey: VPTQEOQBSABCKV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 161.17, ALogP 0.45, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): CC#CCN(C)Cc1cc2ccccc2n1C
InChIKey: NHVTXNLTRJTTQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 226.32, ALogP 2.63, HBA 2, HBD 0, PSA 8.17, QED 0.73
Compound (SMILES): C#CCN(C)Cc1cc2ccccc2n1C
InChIKey: BQBCLXYVZWZAKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 212.3, ALogP 2.24, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: ZYOSMLUSASXSFL-ZUKKLESISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Binding affinity for NK2 receptor binding sites in membranes prepared from hamster urinary bladder by using [125I]NKA as radioligand
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 523.97, ALogP 7.53, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Oc2ccccc2)c1
InChIKey: XEKOCLUFIOKTLU-HXDDMXKHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.54, ALogP 5.09, HBA 4, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): N=C(N)c1cccc(OCCNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GBESWEXYGNVXSU-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested in vitro for the inhibitory activity against plasmin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.51, ALogP 2.09, HBA 5, HBD 4, PSA 148.36, QED 0.24
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: QBBJSFUFEUXTNU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested for the binding affinity to human corticotropin releasing factor 1 (hCRF1) receptors
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 352.48, ALogP 4.93, HBA 5, HBD 1, PSA 51.45, QED 0.68
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1
InChIKey: KDMQSUUXKLZVNU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: OFTGJYFRYFOIEG-ZMKOKQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Cys188Ala Src SH2 domain mutant using BIAcore binding assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 632.56, ALogP -0.66, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: UOJMJBUYXYEPFX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 343.38, ALogP 3.95, HBA 4, HBD 3, PSA 95.86, QED 0.73
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1ccccc1)NCC2
InChIKey: GGGSEBXTKMTNBW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle contraction by measuring spasmolysis preincubated for 15 mins in presence of beta adrenergic receptor antagonist propranolol followed by histamine addition
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: KWRMWQDKOGFMKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N=C(N)c1cccc(Oc2ccccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: DUVLBBOBLCROSD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Tested in vitro for the inhibitory activity against Tissue plasminogen activator (tissue plasminogen activator)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 486.55, ALogP 4.33, HBA 5, HBD 4, PSA 148.36, QED 0.23
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): c1ccc2c(c1)ccc1ccccc12
InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 178.23, ALogP 3.99, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 0.929 nM (pChEMBL 9.029999732971191)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: VDYACOATPFOZIO-UBWHGVKJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitor concentration required to block 50 %of the specific [3H]PAF binding to rabbit platelet membranes.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.42, ALogP 3.77, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): c1ccc(CCCCc2c[nH]cn2)cc1
InChIKey: BQTXNCXSCSNHGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in an assay with K+-evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 200.28, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Binding affinity to Serotonin transporter using [3H]-paroxetine as radioligand in stably transfected NIH3T3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1ccccc1C
InChIKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MDWRPTOUDPFXKK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of corticotropin releasing factor receptor mediated increase in adenylate cyclase activity was evaluated
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.31, ALogP 3.79, HBA 7, HBD 1, PSA 73.57, QED 0.64
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: LNROMWNRSHQHCU-QJCLFNHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound is tested in vitro in guinea pig ileum (GPI) assay mediated by Opioid receptor mu 1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 946.21, ALogP 0.05, HBA 13, HBD 11, PSA 327.26, QED 0.04
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KHKDEFVNVUMQQM-UZUQRXQVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 429.52, ALogP 3.79, HBA 4, HBD 3, PSA 105.27, QED 0.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: WQZMRUPHVRUADR-KDJJRLJOSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity of human Somatostatin receptor type 4 (hsst4) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1116.38
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JFZUBUPLMKFLQR-LOYHVIPDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.65, ALogP 5.4, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ABFNTRQPWNXUHA-UBKPHHHOSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity of human Somatostatin receptor type 4 (hsst4) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1123.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNCCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: GWRBKPRAYCIQIZ-IDYIDUIGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity of human Somatostatin receptor type 4 (hsst4) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1145.42
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: CAVUPJAIIXVCRJ-HXWGMKPQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity of human Somatostatin receptor type 4 (hsst4) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1102.35
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CC(C)(C)O/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: GIEYLMAGASWTCQ-VYHVLRCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 306.84, ALogP 3.93, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CO/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-YYLCCNLOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFMVGTHZMQOEEU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 42903 nM (pChEMBL 4.369999885559082)
Descriptors: MW 282.34, ALogP 2.39, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1c2ccoc2cc2oc(C)cc(=O)c12
InChIKey: NZVQLVGOZRELTG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP Enzyme Activity In Vitro: The ability of the tested compounds to inhibit a panel of CYP enzymes in vitro was assessed using a series of human liver microsome assays. Half-maximal inhibitory concentration (IC50) was calculated for compounds demonstrating mean inhibition greater than 50% compared to a reference inhibitor.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 230.22, ALogP 2.86, HBA 4, HBD 0, PSA 52.58, QED 0.64
Compound (SMILES): Cc1nc(C)c(-c2ccnc(N)n2)s1
InChIKey: CTFDMGIBHFQWKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 206.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.69, QED 0.77
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): ClC(Cl)(Cl)Cl
InChIKey: VZGDMQKNWNREIO-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: DRUGMATRIX: CYP450, 2E1 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 153.82, ALogP 2.55, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: AXAQVNRYNMCZCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 342.38, ALogP 3.6, HBA 8, HBD 2, PSA 105.87, QED 0.54
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-]
InChIKey: KUZKVXUOMSVPOA-BQBZGAKWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: GCYXWQUSHADNBF-AAEALURTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from human GLP1 receptor expressed in BHK cells after 2 hrs in presence of 2% human serum albumin
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3355.72
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1
InChIKey: QZJCKWFHBYEESM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 448.01, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): Clc1ccccc1Cl
InChIKey: RFFLAFLAYFXFSW-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 147, ALogP 2.99, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O
InChIKey: BYVRLIUFCGUMSP-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Binding affinity for NK3 receptor binding sites in guinea pig cortical membranes by using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 581.76, ALogP 3.98, HBA 5, HBD 5, PSA 151.65, QED 0.19
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: OTMLAWRVLMYMDF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.39, ALogP 3.4, HBA 7, HBD 3, PSA 82.96, QED 0.64
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-YOQJXIMRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of binding to retinoid X receptor RXR alpha
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: BFGLBNDSHKPMMN-WAIKUNEKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested for its inhibitory activity against tissue plasminogen activator
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.55, ALogP 2.89, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: IWEYVTFOHKCWJN-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 546.66, ALogP 5.12, HBA 4, HBD 4, PSA 122.55, QED 0.23
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: NVKFKYFEFLFZKJ-AGILITTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOCC1
InChIKey: BCWVVERKADMJGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human HCK (81 to 526 residues) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.46, ALogP 4.82, HBA 6, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: ZJXPIYMBAUBDDE-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand binding to Leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition of 6PGD
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: DOPOFWDDERLSPU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor V3.40A mutant expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.98, ALogP 5.21, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: AGUIGLQOXXRHOB-QVWWMRLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro inhibitory activity against senktide-evoked increases in intracellular calcium levels in cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCCCCc2ccccc2)C1
InChIKey: WQPYOTZEECMDDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 399.96, ALogP 5.33, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: ZAYADERDILOEBG-ABYGYWHVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Compound was tested for binding affinity towards Tachykinin receptor 2 binding sites in membranes prepared from hamster urinary bladder using [125I]neurokinin A as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 528.67, ALogP 4.99, HBA 4, HBD 4, PSA 122.55, QED 0.24
Compound (SMILES): CO/N=C1\CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-CMWRLFAESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): Clc1ccc([C@@H]2CCN3C/C(=N\OCc4ccccc4)C2C3)cc1
InChIKey: DFQUNPJCRZACIT-DCDOZRBTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 340.85, ALogP 4.33, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): CO/N=C1/CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-QQHLJPRWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-YHBQERECSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase.
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): CC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FABYOVQWDMCGIB-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human recombinant GABA alpha-4-beta-3-gamma-2 receptor
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 289.72, ALogP 2.31, HBA 4, HBD 0, PSA 55.2, QED 0.76
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c3n(c2=O)CCCc2ccncc2-3)n1
InChIKey: SRAWBNFSMIHBEM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha4 subunit expressed in L(tk) cells
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.48, ALogP 4.35, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)C1
InChIKey: PKDKAGWKUOJCLX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 371.91, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COC(=O)C1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Clc1ccc([C@@H]2CCN3C/C(=N\OCCCc4ccccc4)C2C3)cc1
InChIKey: YKJNEMITUKMLRM-OYHDVCPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.91, ALogP 4.76, HBA 3, HBD 0, PSA 24.83, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 190.2, ALogP 1.82, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): CO/N=C1/CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-VHJYPZOSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.34, ALogP 2.73, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-WBBXYVSWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of retinoid X receptor RXR alpha
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-KTBBHIKBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of binding to retinoid X receptor RXR alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-BVTSRZRCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of binding to retinoid X receptor RXR alpha
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C(=O)O)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-TXBLCUFMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of binding to retinoid X receptor RXR alpha
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Nc1ccnc2cc(Cl)ccc12
InChIKey: NDRZSRWMMUGOBP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 259000 nM (pChEMBL 3.5899999141693115)
Descriptors: MW 178.62, ALogP 2.47, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-FRCHHHHOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of binding to retinoid X receptor RXR alpha
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-WXVUQSRRSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR gamma
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C[C@H]1c2c([nH]c3ccccc23)[C@@H]2Oc3c(O)ccc4c3C23CCN(C)C(C4)C13
InChIKey: BKKGVUYVPORNKS-GAQQVJAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for mu opioid receptor by displacing DAMGO was determined in [35S]-GTP gamma-S binding assay; Inactive
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 372.47, ALogP 4.24, HBA 3, HBD 2, PSA 48.49, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4CC4C(C2)N(C)CCC341
InChIKey: JUUYNFHQKQIBCF-QDPSRHSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for mu opioid receptor by displacing DAMGO was determined in [35S]-GTP gamma-S binding assay; Inactive
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 372.47, ALogP 3.98, HBA 3, HBD 1, PSA 37.49, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)C4C(C2)N(C)CCC341
InChIKey: CQDVKAKVXRIKJR-MHWYGFRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for mu opioid receptor by displacing DAMGO was determined in [35S]-GTP gamma-S binding assay; Inactive
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.5, ALogP 4.54, HBA 3, HBD 1, PSA 37.49, QED 0.67
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCCC[C@H]1c2c([nH]c3ccccc23)[C@@H]2Oc3c(OC)ccc4c3C23CCN(C)C(C4)C13
InChIKey: RJLOZLWGWXBUEL-QPQQZKPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for mu opioid receptor by displacing DAMGO was determined in [35S]-GTP gamma-S binding assay; Inactive
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 428.58, ALogP 5.71, HBA 3, HBD 1, PSA 37.49, QED 0.58
Compound (SMILES): COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABAA alpha-3-beta-3-gamma-2 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 291.74, ALogP 2.26, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Nc1nc(-c2ccccc2)ns1
InChIKey: OYAHSBDYBOBAAQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: ZCFDNOOYINVEBV-OSADXMDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit GTP-gamma-S binding to Opioid receptor mu 1 of guinea pig caudate.
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 414.55, ALogP 4.58, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.93, ALogP 3.74, HBA 2, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCC(N)=O
InChIKey: HJAQMJATMQOAIW-SYBRLPANSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Binding affinity for NK3 receptor binding sites in guinea pig cortical membranes by using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.77, ALogP 4.57, HBA 5, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1ccccc1
InChIKey: JWXOLXZYHPKDLX-YHBQERECSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human tie-2 kinase.
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 555.69, ALogP 4.46, HBA 9, HBD 3, PSA 126.46, QED 0.32
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase at 1.25 uM by Lineweaver-Burk plot analysis
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: WHTRIFCXCJYQKX-SSEXGKCCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 633.79, ALogP 4.79, HBA 7, HBD 3, PSA 125.04, QED 0.1
Compound (SMILES): CC(C)CN([C@@H](CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MVTUAPMXVXQWFM-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 512.7, ALogP 5.2, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XXNCZTSFXIANIO-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 436.6, ALogP 3.63, HBA 5, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)C(C)(C)Cc1ccccc1
InChIKey: KNHHEGBUUFWWFF-DIVCQZSQSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human tie-2 kinase.
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 596.78, ALogP 5.02, HBA 9, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)c1ccccc1
InChIKey: CUIYKFICQYRIMQ-DIVCQZSQSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human tie-2 kinase.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 596.78, ALogP 5.12, HBA 9, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COc1cc(Cc2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: XHHBBSIBRLADLF-YIPNQBBMSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition against human tie-2 kinase.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 594.76, ALogP 4.48, HBA 9, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): CC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-AWEZNQCLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DDJRBTANSYPPCR-RQNOJGIXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human tie-2 kinase.
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 495.63, ALogP 4.04, HBA 8, HBD 1, PSA 93.17, QED 0.42
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: FXQFQTDJCPCULX-RQNOJGIXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 526.69, ALogP 4.43, HBA 9, HBD 2, PSA 97.36, QED 0.37
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-VKPYBGPASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu from protein kinase C gamma C1b domain
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1