lovingscience/chembl-v37-raw-activities huggingface dataset:
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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma 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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma 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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.54, ALogP 6, HBA 3, HBD 1, PSA 58.89, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-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 = 2100 nM (pChEMBL 5.679999828338623)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): O=C(O)c1cccn2c(=O)c3ccccc3nc12
InChIKey: ILCIRAGSNQDBPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.22, ALogP 1.55, HBA 4, HBD 1, PSA 71.67, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1
InChIKey: NNBHDRDMPNNEKO-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 = 3400 nM (pChEMBL 5.46999979019165)
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 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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl
InChIKey: OGGSEFOELZZPRD-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonistic activity at Prostanoid EP3 receptor in human was determined
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
InChIKey: DWZAJFZEYZIHPO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase by spectrophotometry
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): COc1ccc(OC)c(C#Cc2cccc3nc(N)nc(N)c23)c1
InChIKey: ZWXNKEWDCSTSQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D3
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D3
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
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: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.868 nM (pChEMBL 9.0600004196167)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): CCCCCCCCn1ncn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: VCXBDEQXZPLHBW-PMERELPUSA-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 = 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-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 592.77, ALogP 4.46, HBA 9, HBD 3, PSA 131.14, QED 0.15
Compound (SMILES): CCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SROLEUZTAAWHPK-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.71, ALogP 4.18, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): COc1cc(CCc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: ICUYNYUOYHOQEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human somatostatin receptor type 3
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human somatostatin receptor type 3
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.51, ALogP 5.17, HBA 5, HBD 1, PSA 56.21, QED 0.45
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.593 nM (pChEMBL 9.229999542236328)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.522 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1353.65
Compound (SMILES): CC(C)(C(=O)NCCc1c[nH]c2ccccc12)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: VHGLCYBZRVEKLC-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human somatostatin receptor type 3
Measurement: Ki = 10000 nM (pChEMBL 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.61, ALogP 4.89, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIKey: SDGJJDKFCDDMKK-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)cc1)c1ccccc1-c1ccccc1
InChIKey: OIOWQZHYLNNEAS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards VIa receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 471.56, ALogP 6.68, HBA 2, HBD 2, PSA 65.2, QED 0.31
Compound (SMILES): CCCCNC(=O)C(C)(C)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: OJXJSFDGWYHZTK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human somatostatin receptor type 3
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
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), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
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), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 327.37, ALogP 4.01, HBA 6, HBD 1, PSA 89.15, QED 0.58
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 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
Compound (SMILES): c1ccc(Cc2nc(-c3ccccc3)cn3cc(-c4ccccc4)nc23)cc1
InChIKey: GRAAEWCAOYIXQX-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human Somatostatin receptor type 3
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.45, ALogP 5.65, HBA 3, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): NCCCc1nc(-c2cccc([N+](=O)[O-])c2)cn2cc(-c3ccccc3)nc12
InChIKey: KVFFKWIKILEIPC-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human somatostatin receptor type 3
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.42, ALogP 3.86, HBA 6, HBD 1, PSA 99.35, QED 0.41
Compound (SMILES): O=C1N(CCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RGXATHSMICGKLT-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 577.75, ALogP 4.57, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-QPLCGJKRSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: DVOIJAPNWLCYFS-BVISCIAYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 505.61, ALogP 4.89, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): Cc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1
InChIKey: JXDJARWIPBCTJS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 297.38, ALogP 3.81, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChIKey: VWOJSRICSKDKAW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 207.23, ALogP 1, HBA 4, HBD 1, PSA 58.41, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(Cl)cc1
InChIKey: ZWTDQYDEOKABAQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1
InChIKey: AYSLYXJUYHXKHV-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: GQZKUHJUDVPPDA-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 567.71, ALogP 3.42, HBA 7, HBD 3, PSA 124.1, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: KQDYMBSCZWIPMB-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.61, ALogP 2.62, HBA 6, HBD 3, PSA 114.87, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: COXHSSWZQBEBOP-LZAVMWCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): CCCN(CCC)C1CC=C(C#N)CC1
InChIKey: WKFNOWSGTCBYBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D3
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 206.33, ALogP 3.11, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: VJWZUOKQCXSJRH-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 560.14, ALogP 3.49, HBA 5, HBD 2, PSA 67.92, QED 0.44
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate measured after 10 mins by fluorimetry assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: YYIQYPQLONBNTI-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 579.77, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): CCCN(CCC)C1CCC(=CC#N)CC1
InChIKey: FMKZTRTUGPXJFV-LCYFTJDESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D3
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 220.36, ALogP 3.5, HBA 2, HBD 0, PSA 27.03, QED 0.66
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#N)C#N)CC1
InChIKey: FGVSZVRUGNMGKP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D3
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.37, ALogP 3.39, HBA 3, HBD 0, PSA 50.82, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: SQUYVPKYSJAHMR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccnc1)NO
InChIKey: PTJGLFIIZFVFJV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: NZYWMMNENUUGQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.37, ALogP 4.45, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
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)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GRCXYAMUGBVXNL-ZCKMNMIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1566.93
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: ZKABMENGQLCEDM-HHYGOIQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 1581.94
Compound (SMILES): CC(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C\c2ccc4ccccc4c2)C[C@@]3(O)[C@H]1C5
InChIKey: UUQBOLXVOARDCW-GNSTZDAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.59, ALogP 4.62, HBA 5, HBD 2, PSA 70, QED 0.53
Compound (SMILES): O=C1N(CCCc2ccccc2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: KVUTWAGBLCNQDK-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 599.76, ALogP 4.62, HBA 6, HBD 3, PSA 114.87, QED 0.18
Compound (SMILES): O=c1n(Cc2ccc(F)c(F)c2)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: CTGXQQIZDHNORP-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 605.67, ALogP 4.03, HBA 8, HBD 3, PSA 118.25, QED 0.19
Compound (SMILES): O=c1n(CCCC2CCCC2)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: TUMUJRMAOYVUBD-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 589.76, ALogP 4.67, HBA 8, HBD 3, PSA 118.25, QED 0.18
Compound (SMILES): O=c1n(CCCC(F)(F)F)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: HSZKIHQOXWXCHQ-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 589.64, ALogP 4.04, HBA 8, HBD 3, PSA 118.25, QED 0.2
Compound (SMILES): O=C1/C(=C\c2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: LDINXOXSKGHJMD-AUJVTASBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(O)cc1
InChIKey: MIJWZALSSVTKAQ-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.34, ALogP 3.16, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1
InChIKey: RZAFDJBHOKVKCS-QBHOUYDASA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 596.73, ALogP 3.38, HBA 9, HBD 5, PSA 148.07, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)NC4=O)cc3)CC2)ccc1O
InChIKey: LYCJVGDAEAJXKC-HMTLIYDFSA-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 534.66, ALogP 1.95, HBA 9, HBD 5, PSA 148.07, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of N-terminal MBP-tagged full length human TPH2 assessed as reduction in 5-HTP formation incubated for 5 to 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 21660 nM (pChEMBL 4.659999847412109)
Descriptors: MW 199.64, ALogP 1.29, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
InChIKey: XDQXFQABFIWNIW-DJNXLDHESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 2.96, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21
InChIKey: YZMDGUHXAPIFCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 405.53, ALogP 4.81, HBA 6, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
InChIKey: RGDXKPQBVYZPLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.52, ALogP 4.95, HBA 6, HBD 1, PSA 71.01, QED 0.47
Compound (SMILES): CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc31)C2(C)C
InChIKey: ZDXGFIXMPOUDFF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 315.46, ALogP 3.22, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): COc1cc2nc(C)c(CCN3CCc4oc5ccccc5c4C3)c(=O)n2cc1OC
InChIKey: MBPZQLMDDBIIGZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.48, ALogP 3.37, HBA 7, HBD 0, PSA 69.21, QED 0.49
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-VRTFYRIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-GYZIEVATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VRTFYRIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): Cc1nc2c(O)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: UDURNHDRCUMUOV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 375.43, ALogP 3.06, HBA 6, HBD 1, PSA 70.98, QED 0.6
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-YTFADBMMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CN1CCN(c2ccc3c(n2)-c2ccccc2C3)CC1
InChIKey: JUPOMVKEXZPGAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to displace [3H]mesulergine bound to 5-hydroxytryptamine 2C receptor in rat cortex
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): Cc1nc2cccc(C)n2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: PUJAGVRPJZNJPF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2c(Cl)cc(C(F)(F)F)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: JRMVEEDZCPVFFK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 461.87, ALogP 5.02, HBA 5, HBD 0, PSA 50.75, QED 0.43
Compound (SMILES): CCOc1ccc(CC(C)N)cc1
InChIKey: CCAMEVFYMFXHEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 179.26, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1ccc2nc(C)c(CCN3CCc4oc5ccccc5c4C3)c(=O)n2c1
InChIKey: FPQNWBCHCMEAKI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2sc3ccccc3c2C1
InChIKey: JMXRRARDLWHYJN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.5, ALogP 3.82, HBA 5, HBD 0, PSA 37.61, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCCN1CCc2oc3ccccc3c2C1
InChIKey: KKLYBLFGKSXYJZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 373.46, ALogP 3.74, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1cc(C)n2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc2c1
InChIKey: GICQFAWDMCTLDM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 387.48, ALogP 3.97, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Cc1ccn2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc2c1
InChIKey: FGTWZUQEDNXLLZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-VYTSZGCMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=c1c(CCN2CCc3oc4ccccc4c3C2)c(Cc2ccccc2)nc2ccccn12
InChIKey: WGLYZLZIIJTKAG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.53, ALogP 4.63, HBA 5, HBD 0, PSA 50.75, QED 0.4
Compound (SMILES): Cc1nc2ccc(I)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: RTXNZOCMRSFEID-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 485.33, ALogP 3.95, HBA 5, HBD 0, PSA 50.75, QED 0.41
Compound (SMILES): Clc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AIASBFLKLNIZOK-UHFFFAOYSA-N
Target: Core-binding factor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13951
Assay: FRET Assay: We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the Runt domain). We fused the green fluorescent protein derivative Cerulean to the N-terminus of the Runt domain and the green fluorescent protein derivative Venus to the N-terminus of CBFβ-SMMHC (as well as to CBFβ (Gorczynski, Grembecka et al. 2007)). The ratio of the emission intensities at 525 nm and 474 nm, measured after excitation at 433 nm, was used as the readout in this assay. The dynamic range for the FRET assay was determined by adding a 30-fold excess of untagged CBFβ-SMMHC (or CBFβ in the case of CBFβ Runt domain binding) to the assay and the associated change in the FRET ratio was defined as 100% inhibition.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: FXXLTIFEBMOGOJ-UHFFFAOYSA-N
Target: Runt-related transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01196
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: FRET assay can be used to effectively monitor the inhibition of CBF binding to the Runt domain of RUNX proteins (as well as for CBFβ-SMMHC binding to the Runt domain of RUNX proteins). For the assay, the green fluorescent protein derivative Cerulean is fused to the N-terminus of the Runt domain and the green fluorescent protein derivative Venus to the N-terminus of CBFβ.
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1nc2c(Cl)cc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: AKZOIEBLVQLVTR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 428.32, ALogP 4.66, HBA 5, HBD 0, PSA 50.75, QED 0.48
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3c(Cl)cccc3c2C1
InChIKey: HNRZWHPQDGUUSO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): COc1cccn2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc12
InChIKey: HPNSJGWCFMHOJX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 389.46, ALogP 3.36, HBA 6, HBD 0, PSA 59.98, QED 0.54
Compound (SMILES): Cc1nc2c(C)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: WLWNODXEXGTHDO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2ccc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: GZFYZEHGCPEJAC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-SOOAOKCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14