lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C[C@]2(CC[C@H](N3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O
InChIKey: AIGXNGMYDUNNBN-JTAQYXEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 451.39, ALogP 4.25, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)CCCC)CC2)CC1
InChIKey: BDZALISEBLHWIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 57.02 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.78, ALogP 4.85, HBA 6, HBD 0, PSA 83.99, QED 0.41
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccccc1Cl
InChIKey: NHJFUOCXYVJTDE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.83, ALogP 4.02, HBA 3, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)C(C)C)CC2)CC1
InChIKey: INAWHDCHKDVXJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 546.76, ALogP 4.46, HBA 6, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1
InChIKey: RDPIPNDQCUEYHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from rat corpus striatum
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.45, ALogP 3.3, HBA 7, HBD 1, PSA 74.24, QED 0.57
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(C)(=O)=O)cc32)CC1
InChIKey: OUTHAVMRGGWPSK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23390 as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.48, ALogP 2.41, HBA 7, HBD 1, PSA 74.24, QED 0.8
Compound (SMILES): Cc1cc(O)c(C)c(O)c1C(=O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: BZVRVXDHDUXYOD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.52, ALogP 4.62, HBA 5, HBD 3, PSA 85.93, QED 0.43
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: PPPBRGPIVUKXKS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 467.35, ALogP 5.61, HBA 4, HBD 2, PSA 65.7, QED 0.41
Compound (SMILES): CN1C(=O)c2cccnc2Nc2ccccc21
InChIKey: ONUDKSCEPDVUPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 225.25, ALogP 2.42, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1ccc(N)c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: VJTYCMQYDRXNNY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity at a concentration of 1 uM on the isolated guinea pig right atrium.
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 603.51, ALogP 3.07, HBA 6, HBD 4, PSA 127.8, QED 0.06
Compound (SMILES): CCN1C(=O)c2cccnc2Nc2ccccc21
InChIKey: NJFAYUFRHYLWIF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 239.28, ALogP 2.81, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CCc1nnc2c(N3CCCCC3)nc3ccccc3n12
InChIKey: YVAOYSFLXFWIRD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 281.36, ALogP 2.83, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1Cl
InChIKey: GOMDSPJSSHBALS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 389.84, ALogP 3.89, HBA 3, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: ZAYUQXRGJMLMAM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.87, ALogP 3.5, HBA 4, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): C/C=C/S(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: KOWYKBJZTIDYKI-NWNLOUMPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 667.79, ALogP 4.83, HBA 7, HBD 3, PSA 154.47, QED 0.17
Compound (SMILES): CCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: HUDYDAYXYKCRPT-AJQTZOPKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 669.8, ALogP 4.71, HBA 7, HBD 3, PSA 154.47, QED 0.16
Compound (SMILES): C=CS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: CSBNIDOCJNQVQX-IOWSJCHKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 653.76, ALogP 4.44, HBA 7, HBD 3, PSA 154.47, QED 0.18
Compound (SMILES): CCCCn1c(=O)c2cc3nc[nH]c3cc2n(CCCC)c1=O
InChIKey: LAIDZBQTDBQBCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 314.39, ALogP 2.64, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QLVKKYGVIQGKCF-SEYGNWCUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1692
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CNVFMWCHKTZLEJ-HATJLPCXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1660
Compound (SMILES): CCCCS(=O)(=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)C
InChIKey: IFLIQLQVUMXNFU-IAPPQJPRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 596.75, ALogP 4.03, HBA 7, HBD 2, PSA 138.68, QED 0.3
Compound (SMILES): NC(=O)N/N=C/C=C/c1ccccc1
InChIKey: PZZOBYAGIHBRPI-HCFISPQYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 189.22, ALogP 1.35, HBA 2, HBD 2, PSA 67.48, QED 0.55
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccccc1
InChIKey: JMULZUQMMLAALR-YRNVUSSQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 193.28, ALogP 1.66, HBA 2, HBD 2, PSA 50.74, QED 0.32
Compound (SMILES): Nc1nc2ccc(F)cc2n2cnnc12
InChIKey: MBAGJWFMDCWDHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 203.18, ALogP 1, HBA 5, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc(C)c1O
InChIKey: RTAXQEFKCLFSDS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.52, ALogP 4.92, HBA 4, HBD 2, PSA 65.7, QED 0.49
Compound (SMILES): COC(=O)C1C(OC(=O)Nc2ccc(N=[N+]=[N-])cc2)C[C@H]2CCC1N2C
InChIKey: AHFHIUFKZLWAFC-AUXXQLBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of [3H]cocaine binding to rat striatal P2 membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.39, ALogP 3.2, HBA 6, HBD 1, PSA 116.63, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(Cl)cc2n2c(C(F)(F)F)nnc12
InChIKey: XQXSYWLNKYERGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.67, ALogP 2.91, HBA 5, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): CCN1c2ccccc2NC(=O)c2cccnc21
InChIKey: CRAIICFGDIPWGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 239.28, ALogP 2.81, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CN1c2ccccc2NC(=O)c2cccnc21
InChIKey: JAZJMDYVHIJMJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 225.25, ALogP 2.42, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: QPYYJLXUFWUYHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 753.89, ALogP 8.49, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)Nc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: YBPQNSLERGQMTB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 768.91, ALogP 8.32, HBA 9, HBD 2, PSA 145.69, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)cc3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: CJYADRABSMIPKS-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 427.26, ALogP 6.35, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CCCc1nc(CN2CCN(C(=O)c3ccccc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PBWQZPAURAFUFL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.69, ALogP 4.39, HBA 8, HBD 2, PSA 133.13, QED 0.24
Compound (SMILES): CCCCN(Cc1ccccc1)Cc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIKey: SRXSOZZKVVOABF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 563.71, ALogP 6.23, HBA 7, HBD 2, PSA 112.82, QED 0.16
Compound (SMILES): C=CCN1C(=O)c2cccnc2Nc2ccccc21
InChIKey: DJUGTRHSWGHYPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.29, ALogP 2.97, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CSc1cc(F)ccc1NCC1=NCCN1
InChIKey: XBBHVMXFPPVGMX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CCc1nnc2c(N3CCCC3)nc3ccccc3n12
InChIKey: APJHYJWRJHOAHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.34, ALogP 2.44, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): S=C(NCCCCc1c[nH]cn1)NCCc1ccccc1
InChIKey: ZVPRDOQMMNUWPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 302.45, ALogP 2.44, HBA 2, HBD 3, PSA 52.74, QED 0.52
Compound (SMILES): CCc1nnc2c(N3CCOCC3)nc3ccccc3n12
InChIKey: PNOOPALLVJFEAI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 1.68, HBA 6, HBD 0, PSA 55.55, QED 0.72
Compound (SMILES): Cn1c(=O)c2cc3c(cc2n(C)c1=O)ncn3C
InChIKey: GWBZDOBWSHBLKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 244.25, ALogP 0.12, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): S=C(NCCCCc1c[nH]cn1)Nc1ccccc1
InChIKey: JDTKBTSWGFZPBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 274.39, ALogP 2.72, HBA 2, HBD 3, PSA 52.74, QED 0.56
Compound (SMILES): CCCn1c(=O)c2c3nc[nH]c3ccc2n(CCC)c1=O
InChIKey: MKVWLKYUQZBHAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 286.34, ALogP 1.86, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Cn1c(=O)c2c3nc[nH]c3ccc2n(C)c1=O
InChIKey: XRYLKEOUTJWYLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 230.23, ALogP 0.11, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): CCn1c(=O)c2cc3nc(-c4ccccc4)[nH]c3cc2n(CC)c1=O
InChIKey: ISGGJHOLPAIOFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 2.75, HBA 5, HBD 1, PSA 72.68, QED 0.63
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccccc3C2)CC1)c1ccc(F)cc1
InChIKey: WIVGCTVBLDUZMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its affinity (pKi) to inhibit [3H]spiperone binding to the dopamine receptor D2
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1
InChIKey: MHWRZIBDNNXDFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its affinity (pKi) to inhibit [3H]spiperone binding to the dopamine receptor D2
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.51, ALogP 3.99, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COC(=O)C1C(OC(=O)Nc2ccc(N=C=S)cc2)C[C@H]2CCC1N2C
InChIKey: QZFRFIDBOHIVBW-JYLOXXHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of [3H]cocaine binding to rat striatal P2 membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.45, ALogP 2.99, HBA 7, HBD 1, PSA 80.23, QED 0.5
Compound (SMILES): CC(C)/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: BAFIAMAZLRISIH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.31
Compound (SMILES): Cn1c(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc2ccccc21
InChIKey: LLTGDDJBCQWKCP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 426.45, ALogP 3.86, HBA 4, HBD 2, PSA 75.49, QED 0.52
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1
InChIKey: NPNSVNGQJGRSNR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 526.5, ALogP 3.15, HBA 9, HBD 4, PSA 157.59, QED 0.24
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c(F)c1
InChIKey: PBMSATXCNSGHNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 725.84, ALogP 7.67, HBA 9, HBD 1, PSA 133.66, QED 0.09
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cc(Cl)c([N+](=O)[O-])nc21
InChIKey: IFKPUHANIFRUNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity of compound against human immunodeficiency virus type 1 (HIV-1) Reverse transcriptase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.74, ALogP 2.79, HBA 6, HBD 0, PSA 92.47, QED 0.62
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2[S+]([O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: BELHLEZQMOGSQN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 773.95, ALogP 8.24, HBA 9, HBD 1, PSA 139.65, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2Sc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: HCWMBLIRAUEBFE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 757.95, ALogP 9.22, HBA 9, HBD 1, PSA 116.59, QED 0.1
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2OCCC(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ZCLLOUONBPRREQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 735.92, ALogP 8.5, HBA 9, HBD 1, PSA 125.82, QED 0.1
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2ccc(F)c(O)c2)cc1
InChIKey: VTNAGDKTQFYLSR-CQSZACIVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.38, ALogP 2.11, HBA 5, HBD 3, PSA 70.95, QED 0.61
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2ccc(O)c(F)c2)cc1
InChIKey: JNAIFLPGGYQDGD-CQSZACIVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.38, ALogP 2.11, HBA 5, HBD 3, PSA 70.95, QED 0.61
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)Nc2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PGFOMEGDVXUBCE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 626.72, ALogP 6.66, HBA 7, HBD 3, PSA 141.92, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2Nc2ncccc21
InChIKey: SFRAVXBSPHJEBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.22, ALogP 2.39, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CN1C(=O)c2cccnc2N(Cc2ccccc2)c2ccccc21
InChIKey: PGMDQXYPQSTTCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.38, ALogP 4.01, HBA 3, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c([C@@H](O)CN)c1
InChIKey: XYLJNMCMDOOJRW-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 248.28, ALogP 0.19, HBA 4, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): S=C(NCCCCc1c[nH]cn1)NCc1ccccc1
InChIKey: JXZWOXSMGANMAP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.42, ALogP 2.4, HBA 2, HBD 3, PSA 52.74, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1NCc1cc2ccccc2[nH]1
InChIKey: PXZGQUZGZQPEDJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.44, ALogP 4.21, HBA 3, HBD 3, PSA 69.28, QED 0.48
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)CCC)CC2)CC1
InChIKey: LNNRXCJKYSSUPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 510.7, ALogP 5.04, HBA 5, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccccc2I)N=C(c2ccccc2)c2ccccc21
InChIKey: AXVHDVOFVUKUNK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.32, ALogP 3.86, HBA 3, HBD 1, PSA 61.77, QED 0.56
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)CC)CC2)CC1
InChIKey: POQGBGCVTONHDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 496.67, ALogP 4.65, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCNCC2)CC1
InChIKey: XOZKVVSXDCLNPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 440.61, ALogP 4.01, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(CC(C)C)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: IAHNMFPHUACREU-PLYLYKGUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 610.78, ALogP 4.42, HBA 7, HBD 2, PSA 138.68, QED 0.28
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: PZIGTEKDSRHYIT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23390 as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.5, ALogP 3.71, HBA 7, HBD 0, PSA 62.21, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: DQNCRNVCBHYBQP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23390 as radioligand
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 441.43, ALogP 3.35, HBA 7, HBD 0, PSA 71.44, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC3N=C(c4ccccc4F)c4ccccc4NC3=O)cc2c1
InChIKey: FJKVMAGMTNNVHP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.45, ALogP 3.86, HBA 4, HBD 3, PSA 95.58, QED 0.45
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cn(Cc4ccccc4)cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QBOVZTAVZZMGSC-JTLXUBPGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1526.85
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AXZHYJFBBATDMR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.42, ALogP 4.28, HBA 3, HBD 1, PSA 61.77, QED 0.67
Compound (SMILES): CCN1C(=O)c2ccccc2N(C)c2nc(Cl)ccc21
InChIKey: BVPOVNJWJKFWDO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity of compound against human immunodeficiency virus type 1 (HIV-1) Reverse transcriptase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 287.75, ALogP 3.48, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): CCN1c2cc(N=[N+]=[N-])ccc2N(C)C(=O)c2cccnc21
InChIKey: APHMGGWRVNQQAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.32, ALogP 3.77, HBA 4, HBD 0, PSA 85.2, QED 0.48
Compound (SMILES): CN1C(=O)c2cccnc2N(S(C)(=O)=O)c2ncccc21
InChIKey: YUBPWSHKRGSCJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.33, ALogP 1.16, HBA 5, HBD 0, PSA 83.47, QED 0.79
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1CCc2ccccc2C1
InChIKey: KWWJFTXMFCYMHF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 350.51, ALogP 5.61, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1NCC1=NCCN1
InChIKey: DLSVKFMVCHCZLY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): COc1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: NXXJKNZCEXCLHX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro inhibition of [11C]2 binding to Peripheral benzodiazepine receptor (PBR) in rat brain
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 579.65, ALogP 6.27, HBA 7, HBD 0, PSA 91.37, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=NC1NCCc1c[nH]c2ccccc12
InChIKey: LDENWABUYQBHOJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.48, ALogP 4.12, HBA 3, HBD 3, PSA 69.28, QED 0.48
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)CCC)CC2)CC1
InChIKey: PVJYTQKTDNFHQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 546.76, ALogP 4.46, HBA 6, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YQXMAJCEFRAMNB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.38, ALogP 3.28, HBA 5, HBD 2, PSA 113.7, QED 0.5
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(CCSC)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: GJEGFKNDKHXDSQ-SSYAZFEXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 628.82, ALogP 4.13, HBA 8, HBD 2, PSA 138.68, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(CC)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: MWHGEJXLFJLVHX-FXDYGKIASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 582.72, ALogP 3.78, HBA 7, HBD 2, PSA 138.68, QED 0.31
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: WMQHKRYEXNCHJH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.52, ALogP 4.69, HBA 3, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): C=C1C[C@@]2(CC[C@H](N3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O
InChIKey: AIGXNGMYDUNNBN-SXWKCWPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.39, ALogP 4.25, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CC(C)Nc1nc2ccc(Cl)cc2n2cnnc12
InChIKey: XZXVDBBPURDNMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 261.72, ALogP 2.75, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CN1CCN(C2=Nc3cc(O)ccc3Nc3ccccc32)CC1
InChIKey: JLYQCLIQUFEFFL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from rat corpus striatum
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 308.38, ALogP 2.77, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): CCNc1nc2cc(F)c(F)cc2n2cnnc12
InChIKey: PAVUHVZVXZTBMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 249.22, ALogP 1.99, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2o1
InChIKey: GGSIMJVXOSAEBI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.41, ALogP 4.12, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccc(-c3ccccc3)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QFGGDXYJZFRNLX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 582.71, ALogP 7.32, HBA 7, HBD 1, PSA 98.58, QED 0.16
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TYTZWWYHRHCWBP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 582.71, ALogP 7.32, HBA 7, HBD 1, PSA 98.58, QED 0.16
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: GQMQZXHAMCLBEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HIV-1 reverse transcriptase p66/p51 assessed as inhibition of dGTP incorporation after 15 mins by PAGE
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.37, ALogP 4.37, HBA 6, HBD 1, PSA 94.62, QED 0.76
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2ccc(O)c(CO)c2)cc1
InChIKey: PQGPALNUBOGKQY-MRXNPFEDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 347.41, ALogP 1.47, HBA 6, HBD 4, PSA 91.18, QED 0.49
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: BGJYDTIRALRSBD-OAHLLOKOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.49, ALogP 1.34, HBA 7, HBD 4, PSA 117.12, QED 0.33
Compound (SMILES): CCC/N=C(\S)NCCCc1c[nH]cn1
InChIKey: XHNGLMGAJKRGKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 226.35, ALogP 1.63, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCCCC)CC2)CC1
InChIKey: JATHATTURQLZHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 540.73, ALogP 5.65, HBA 6, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCCC)CC2)CC1
InChIKey: FNAJWFJEAUHFJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 526.7, ALogP 5.26, HBA 6, HBD 0, PSA 76.15, QED 0.47
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OC)CC2)CC1
InChIKey: FLIWZNAGCZIAIW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 498.65, ALogP 4.48, HBA 6, HBD 0, PSA 76.15, QED 0.58
Compound (SMILES): Cn1c2c(O)nc3ccccc3c2c(=O)n1-c1ccccc1
InChIKey: AWRVFIQCDYWDKA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 291.31, ALogP 2.58, HBA 5, HBD 1, PSA 60.05, QED 0.59
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SRWCSGYYFABSPA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.34, ALogP 4.07, HBA 3, HBD 2, PSA 70.56, QED 0.35
Compound (SMILES): Brc1c(NC2=N[C@@H]3CCCC[C@@H]3N2)ccc2nccnc12
InChIKey: MIYQUCZRQJRHHG-AOOOYVTPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 346.23, ALogP 3.07, HBA 5, HBD 2, PSA 62.2, QED 0.83
Compound (SMILES): CCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1
InChIKey: BRKFGSNMJMENFB-PCYHVKPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 671.91, ALogP 2.96, HBA 9, HBD 3, PSA 141.17, QED 0.31
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCc1ccccc1
InChIKey: GJVPZYSAFNDWER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.42, ALogP 2.05, HBA 2, HBD 3, PSA 52.74, QED 0.54
Compound (SMILES): CCCCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: UPBDXKQXRMRMOL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.57, ALogP 5.94, HBA 3, HBD 1, PSA 45.47, QED 0.41
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(C(F)(F)F)nnc12
InChIKey: QUSCPIBPKZVRNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 287.63, ALogP 2.53, HBA 5, HBD 1, PSA 69.1, QED 0.69
Compound (SMILES): CCN(CC)c1nc2ccccc2n2c(C(C)C)nnc12
InChIKey: BPNFZXJZPZUXCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 283.38, ALogP 3.25, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): CC/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: MCHABOYVLKVMMV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 226.35, ALogP 1.63, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): CN1C(=O)C(N(C)C(=O)c2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: JHZGBJJYRSJSHT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 417.9, ALogP 4.25, HBA 3, HBD 0, PSA 52.98, QED 0.64
Compound (SMILES): CCNc1nc2ccccc2n2c(C(C)C)nnc12
InChIKey: LCOFECDNEBCJEP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 255.32, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc1
InChIKey: PNDAFURARLGVMS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.41, ALogP 3.68, HBA 3, HBD 2, PSA 70.56, QED 0.72