lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)CN(C)C
InChIKey: BPOJDIXXCVFYFB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibitory activity against Tachykinin receptor 1 in rat brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 596.78, ALogP 3.62, HBA 6, HBD 2, PSA 84.15, QED 0.25
Compound (SMILES): CCCCCCn1c(=O)[nH]n(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: VFWQUQCFDQRHGW-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 580.71, ALogP 2.97, HBA 9, HBD 4, PSA 151.11, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JYEKWXODJFQZIP-HSIOXNDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1313.62
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)O)NC1=O
InChIKey: MRWXDNZOCJXRHP-KCSCKQEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 = 6262 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1356.65
Compound (SMILES): O=C1/C(=C\c2c3ccccc3cc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: VOALNYMYZLUFTA-ZIRIWDLXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 529.64, ALogP 5.53, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): O=C1/C(=C/c2c3ccccc3cc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: VOALNYMYZLUFTA-ZDSHEYBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.64, ALogP 5.53, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): c1ccc(CCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RSRBUOLGPJDXFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 385.55, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: PGQVEJGKTHLVBA-VJFLRZMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 525.64, ALogP -2.35, HBA 7, HBD 9, PSA 239.61, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C1
InChIKey: HELWDBMFSLVIHL-BWZBUEFSSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.23, ALogP -0.05, HBA 9, HBD 5, PSA 203.14, QED 0.4
Compound (SMILES): Cc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: KOUHIYDEROTWGL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.63, ALogP 6.75, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: JQVWVHVZZVCIDS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 551.75, ALogP 4.38, HBA 6, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): Cn1ccnc1COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NBVQORRDUPOJRB-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 613.16, ALogP 3.74, HBA 7, HBD 2, PSA 91.73, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: ZOGSKNWLMZTMHU-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 503.05, ALogP 3.43, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCCN)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OTHOZFHNKHDIEE-HPNDGRJYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 4.77, HBA 4, HBD 2, PSA 84.91, QED 0.41
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC#N)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: HGVSFMBUAPNIPY-HPNDGRJYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.51, ALogP 5.33, HBA 4, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YTLIDOPETXYPLT-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 421.58, ALogP 6.47, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): C=CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: JSTBHIXANIUGGJ-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.54, ALogP 6, HBA 3, HBD 1, PSA 58.89, QED 0.28
Compound (SMILES): Brc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(Br)cc2)cc1
InChIKey: BTLYKCQKSOTGNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 557.37, ALogP 7.66, HBA 2, HBD 0, PSA 12.47, QED 0.27
Compound (SMILES): COc1ccc2c(c1)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: QEMYWIPVNFBRSI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 521.73, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CC(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: ITJLZSOZZWEOJL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 535.75, ALogP 4.62, HBA 5, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CC(CNC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: DEJOSPKGOMVPEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 521.73, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 273.36, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: DGZIDJCVNWZVTD-PGBRIJKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: BZQYXIGVSOYRQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.42, ALogP 4.24, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc([N+](=O)[O-])cc1
InChIKey: JQVGGGLUCDRLSD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.34, ALogP 3.37, HBA 6, HBD 1, PSA 98.02, QED 0.59
Compound (SMILES): O=C(O)c1cccn2c(=O)c3ccccc3nc12
InChIKey: ILCIRAGSNQDBPD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.22, ALogP 1.55, HBA 4, HBD 1, PSA 71.67, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: MQXWKDIFOXIPIR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 536.7, ALogP 4.28, HBA 6, HBD 2, PSA 104.58, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: FYSXLFCIJKLFFD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 505.73, ALogP 4.68, HBA 4, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): Clc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(Cl)cc2)cc1
InChIKey: DBPUPSNNQDIPKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.47, ALogP 7.44, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)cc1
InChIKey: VCQWELBLOBIXGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1
InChIKey: NNBHDRDMPNNEKO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(Cl)c1
InChIKey: CXXYOXYJJIVXSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)C2CN(c3ccccc3)CCN2)cc1
InChIKey: PGJYMBMOPPPBME-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.47, ALogP 1.48, HBA 5, HBD 3, PSA 90.54, QED 0.74
Compound (SMILES): Nc1nc(O)c2c(Sc3ccncc3)c(Cl)ccc2n1
InChIKey: AYMBSJQFXFNWDR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 304.76, ALogP 3.12, HBA 6, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl
InChIKey: OGGSEFOELZZPRD-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonistic activity at Prostanoid EP2 receptor in human was determined
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccccc1B(O)O
InChIKey: ROEQGIFOWRQYHD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 151.96
Compound (SMILES): O=S(=O)(NCCN1CCC(CNC2CCCc3ccc(Cl)cc3C2)CC1)c1cccc2ccccc12
InChIKey: PPVPMIUFXSUMPV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 526.15, ALogP 5.02, HBA 4, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: TWJWHTGPMGTMPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 435.56, ALogP 6.42, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Fc1ccc(C(OCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: YVIKPHPWAZNXCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.5, ALogP 5.98, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
InChIKey: DWZAJFZEYZIHPO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: XJDVJJDJQXRAOB-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 442.54, ALogP 1.44, HBA 5, HBD 3, PSA 133.42, QED 0.42
Compound (SMILES): c1ccc(CN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DBTLGQPWNTVROW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.52, ALogP 5.7, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C#Cc2cccc3nc(N)nc(N)c23)c1
InChIKey: ZWXNKEWDCSTSQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.35, ALogP 2.21, HBA 6, HBD 2, PSA 96.28, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NCc2cccc3nc(N)nc(N)c23)c1
InChIKey: PEPWPBUTUYSCAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1
InChIKey: PHWRVDBDMGQAGS-AIBWNMTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-1-adrenergic receptor
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.58, ALogP 2.58, HBA 7, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity on High Affinity Site of Dopamine receptor D2S
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity on High Affinity Site of Dopamine receptor D2S
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): Fc1ccc(C(OCC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VXPFVQWPGOMCSV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.53, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CCN(CC)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: ZVLYIDBICZMRIN-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 588.2, ALogP 4.27, HBA 5, HBD 2, PSA 67.92, QED 0.37
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: LDINXOXSKGHJMD-FOVHUICESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CCc2cccc3nc(N)nc(N)c23)c1
InChIKey: KGTZKZCCRKDHPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 324.38, ALogP 2.6, HBA 6, HBD 2, PSA 96.28, QED 0.75
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cccc3nc(N)nc(N)c23)c1
InChIKey: NVHYXHSWQXQWAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): O=C(O)CC(=O)N[C@H](CS)Cc1ccccc1
InChIKey: REPVVNYZORKKPQ-JTQLQIEISA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP 24.11 (unknown origin) by fluorometric assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2O)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: AZZPCQDTHBVKKH-JWQCQUIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 519.05, ALogP 3.14, HBA 5, HBD 3, PSA 84.91, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCCN)C(=O)O)NC1=O
InChIKey: HVMQYPHUUJTRGD-NQPDJVKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1297.58
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWMYGHUEJUXZOJ-XGUZWJOLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1309.59
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: PMJPFGGZUXOYBP-HNXFJGINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1339.62
Compound (SMILES): COc1cc(N(C)Cc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: RJJKDQLFIKMANF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): COc1cc(NCc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: ZHZUQOGDOGCEEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCC2CN(c3ccccc3)CCN2)cc1
InChIKey: GIUNEOHGDSNUIQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.49, ALogP 1.27, HBA 5, HBD 3, PSA 90.54, QED 0.69
Compound (SMILES): COc1cccc(N2CCNC(CNC(=O)c3ccc(NS(C)(=O)=O)cc3)C2)c1
InChIKey: HTUZPHQYHWKKIZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.52, ALogP 1.27, HBA 6, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): CCCCCCCCn1ncn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: VCXBDEQXZPLHBW-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 592.77, ALogP 4.46, HBA 9, HBD 3, PSA 131.14, QED 0.15
Compound (SMILES): CCCCCCCCn1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: ZWLKZIOYRNEGOR-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 592.77, ALogP 4.46, HBA 9, HBD 3, PSA 131.14, QED 0.15
Compound (SMILES): CN1CCN(c2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1
InChIKey: FTYUEIQBPIWEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 399.3, ALogP 3.28, HBA 6, HBD 1, PSA 57.18, QED 0.73
Compound (SMILES): CCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SROLEUZTAAWHPK-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 551.71, ALogP 4.18, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): O=C1N=c2cccc(OC[C@@H](O)CNC3CCN(c4ccc(CC5SC(=O)NC5=O)cc4)CC3)c2=N1
InChIKey: CVADJTKHXFHXCN-YMXDCFFPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-1-adrenergic receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 509.59, ALogP 0.95, HBA 8, HBD 3, PSA 132.69, QED 0.46
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: UXFNZCRYDMKXGJ-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 547.1, ALogP 3.83, HBA 5, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): CN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: APZJVORBGFQNIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.31, ALogP 2.87, HBA 7, HBD 3, PSA 86.2, QED 0.52
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)Oc4cccc5nc(O)ccc45)CC3)cc2)S1
InChIKey: CRWDOPXADBGFLN-SYIFMXBLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-1-adrenergic receptor
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 508.6, ALogP 2.79, HBA 9, HBD 4, PSA 124.02, QED 0.34
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]2SC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: KWCARCTXKURSTI-AJNGGQMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 394.52, ALogP 1.55, HBA 5, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=C(O)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: ZKLMDMQVDFQTDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 388.23, ALogP 3.42, HBA 6, HBD 3, PSA 100.03, QED 0.6
Compound (SMILES): COc1cc(CCc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: ICUYNYUOYHOQEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 354.41, ALogP 2.61, HBA 7, HBD 2, PSA 105.51, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(CCOC(=O)N[C@H](CC2CCN(C(=N)N)CC2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)cc1.O=C(O)C(F)(F)F
InChIKey: VCRIAHWGOCIOIE-QRROATJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 631.73, ALogP -0.6, HBA 9, HBD 8, PSA 249.28, QED 0.08
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2-n2cnnn2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: WCNGOGKCVHFHFY-UTUPBBINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 633.74, ALogP -2.65, HBA 11, HBD 8, PSA 274.42, QED 0.09
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: XSEFEJVXAXWARJ-BXIOBRHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: PFHBVENWXJZLDP-BXIOBRHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): CC(C)(C(=O)NC1CCCCC1)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: QSIQDAIODXAVEF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 475.66, ALogP 5.23, HBA 6, HBD 2, PSA 85.31, QED 0.38
Compound (SMILES): NCCCc1nc(-c2csc3ccccc23)cn2cc(-c3ccccc3)nc12
InChIKey: OZXAASXARKXPPD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.51, ALogP 5.17, HBA 5, HBD 1, PSA 56.21, QED 0.45
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnc(N(C)C)c3)c(C)ccc2n1
InChIKey: AACJTZPLTQRLEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.43, ALogP 3.56, HBA 6, HBD 1, PSA 62.14, QED 0.79
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: YKDYVYUTSTUJHL-KTPFQJOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc2ccccc12)c1ccccc1
InChIKey: ISBIFFGNOZDAIF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.38, ALogP 5.15, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2SC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: KWCARCTXKURSTI-ZQDZILKHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.52, ALogP 1.55, HBA 5, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2SCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: HSNXSUNHPADRNW-YHUYYLMFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): Cc1ccc(N2CCNCC2)cc1
InChIKey: ONEYFZXGNFNRJH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.26, ALogP 1.4, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): Cc1nc(N)ccc1CC(=O)CN1CCCC[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1=O
InChIKey: PPPVZDLBHIHSNX-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 472.57, ALogP 1.38, HBA 7, HBD 2, PSA 131.69, QED 0.62
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CCCCN(CC(=O)Cc3ccc(C(=N)N)cc3)C2=O)c1
InChIKey: BSLKSADIJSFASQ-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 502.59, ALogP 1.46, HBA 7, HBD 3, PSA 151.88, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: HCAKSCQUNWRYRV-GCOXHJDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1356.65
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: HQFJNDAJGQZSOD-OPIHQTCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1353.65
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2SC[C@@H](C(=O)O)N2C1=O)[C@@H](CS)Cc1ccccc1
InChIKey: ASDIXJNGUORFBI-FXUDXRNXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.55, ALogP 1.8, HBA 5, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)(C(=O)NCCc1c[nH]c2ccccc12)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: VHGLCYBZRVEKLC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 536.71, ALogP 5.62, HBA 6, HBD 3, PSA 101.1, QED 0.22
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: DVOIJAPNWLCYFS-OWFWTTMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.61, ALogP 4.89, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): CC1=CC(N)C(O)C(O)C1O
InChIKey: WZWBJSCSPMLHKQ-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: The compound was tested for the inhibitory activity against alpha-L-Fucosidase in bovine kidney
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 159.19, ALogP -1.64, HBA 4, HBD 4, PSA 86.71, QED 0.32
Compound (SMILES): CS(=O)(=O)NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: MFZPPYXSYVAHSD-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 610.18, ALogP 2.48, HBA 6, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): C[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: HBZDOJHKUXRMEL-KPGYKUMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 547.1, ALogP 3.48, HBA 5, HBD 3, PSA 84.91, QED 0.42
Compound (SMILES): C[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: HBZDOJHKUXRMEL-GJJMEYSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 547.1, ALogP 3.48, HBA 5, HBD 3, PSA 84.91, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIKey: SDGJJDKFCDDMKK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cccc2n1
InChIKey: SEARGORSCMRXLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)c(F)c1
InChIKey: OBRCAKGVHQFHGX-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 502.57, ALogP 1.52, HBA 6, HBD 3, PSA 142.65, QED 0.37
Compound (SMILES): CNc1cc2c(Nc3cccc(C)c3)ncnc2cn1
InChIKey: CCLWZSQAMSFYER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 265.32, ALogP 3.12, HBA 5, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): O=C(O)[C@H]1CCS[C@@H]2CCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
InChIKey: HSNXSUNHPADRNW-XUWVNRHRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]2SCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: HSNXSUNHPADRNW-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)cc1)c1ccccc1-c1ccccc1
InChIKey: OIOWQZHYLNNEAS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity of the human V2 receptor was assessed by the accumulation of cAMP in transfected HEK293 cells.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.56, ALogP 6.68, HBA 2, HBD 2, PSA 65.2, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)cc1
InChIKey: HJPWRDMWCBCSDO-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 456.57, ALogP 1.58, HBA 5, HBD 3, PSA 133.42, QED 0.39
Compound (SMILES): CCCCNC(=O)C(C)(C)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: OJXJSFDGWYHZTK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.62, ALogP 4.7, HBA 6, HBD 2, PSA 85.31, QED 0.36
Compound (SMILES): Cc1nc(O)c2c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c(C)ccc2n1
InChIKey: KYXGMQCZCITEBX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.53, ALogP 4.94, HBA 6, HBD 1, PSA 80.15, QED 0.5
Compound (SMILES): Cc1nc(O)c2c(Sc3ccc([N+](=O)[O-])cc3)c(C)ccc2n1
InChIKey: OJTJUBMLBHMYFG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.37, ALogP 4.01, HBA 6, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DNBTYFIUBIQCSS-CLJLJLNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.06, ALogP 3.01, HBA 5, HBD 3, PSA 90.7, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: LEVZVXAGXROUGG-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 561.13, ALogP 4.22, HBA 5, HBD 2, PSA 73.91, QED 0.43
Compound (SMILES): NC1CCN(O)C1=O
InChIKey: HCKUBNLZMKAEIN-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 116.12, ALogP -1.06, HBA 3, HBD 2, PSA 66.56, QED 0.4
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2OCc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: FVLWZORNFHTJCP-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 609.17, ALogP 5.01, HBA 5, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): O=C1N(Cc2ccc(F)c(F)c2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: VYGFYOQPAGZNSF-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 607.68, ALogP 4.47, HBA 6, HBD 3, PSA 114.87, QED 0.2
Compound (SMILES): O=C1N(CCCc2ccc(Cl)cc2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: VEFNOXUMCKBHJC-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 634.2, ALogP 5.28, HBA 6, HBD 3, PSA 114.87, QED 0.16