lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: YYSVGDFPWCNCAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic receptor (M2) in rat heart homogenates
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 927.37, ALogP 11.99, HBA 8, HBD 0, PSA 65.56, QED 0.04
Compound (SMILES): CC(Cc1ccccc1)NC(=O)c1ccc(N)cc1
InChIKey: JJFYKCMGTKSTMT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.33, ALogP 2.63, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2C
InChIKey: ATBZZQPALSPNMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 2.41, HBA 5, HBD 1, PSA 60.69, QED 0.73
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IFNPTXPWWYFXLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.44, ALogP 4.09, HBA 10, HBD 2, PSA 158.31, QED 0.27
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FMBRLWKPOKELMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.42, ALogP 3.7, HBA 10, HBD 2, PSA 158.31, QED 0.29
Compound (SMILES): CN(C)[C@@H]1CCc2cccc(O)c2C1
InChIKey: KTJZAXFDNXGQDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cortex membranes after 15 mins by liquid scintillation spectrometric method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): S=c1[nH]ccn1Cc1ccccc1
InChIKey: AOCFYLGZVCPZML-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 190.27, ALogP 2.59, HBA 2, HBD 1, PSA 20.72, QED 0.72
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)O1
InChIKey: SBYYYVAMWBVIIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +9, +10 and +11 charge states for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 177.16, ALogP 0.99, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC1(C)Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1
InChIKey: UOSQTHOCALGTIP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.82, ALogP 5.42, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1cc2c3c(oc(=O)c2cc1OC)CCCC3=O
InChIKey: FSKLWXSWCKQJDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.27, ALogP 2.33, HBA 5, HBD 0, PSA 65.74, QED 0.84
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)(O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WYANCIQWFFQARP-AZSCFGFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant value against growth factor receptor bound protein 2
Measurement: Kd = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 749.8, ALogP 3.37, HBA 7, HBD 7, PSA 230.15, QED 0.13
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: PNQFAKVOOYJITA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity of selected HIV-1 N-acylthiocarbamates in enzyme assay against Virion-Associated reverse transcriptase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.89, ALogP 4.18, HBA 6, HBD 0, PSA 80.06, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)C2(NC(=O)[C@@H](N)Cc3ccc(O)cc3)CCCCC2)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: MKVDCKMVRJTTEN-FXZOGHEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
Measurement: Ki = 14824 nM (pChEMBL 4.829999923706055)
Descriptors: MW 800.95, ALogP -0.26, HBA 10, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): CC1(C)OC(C(F)(F)F)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: WCLGFCXIOBIRSU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.76, ALogP 5.57, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(c2ccccc2)O1
InChIKey: JIXOXKZNTPAKSI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 358.42, ALogP 5.42, HBA 3, HBD 1, PSA 45.05, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: JFSOKTWCCJAICZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity of selected HIV-1 N-acylthiocarbamates in enzyme assay against Virion-Associated reverse transcriptase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.96, ALogP 4.65, HBA 6, HBD 0, PSA 66.92, QED 0.4
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FCRUKTDNWPIBOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 332-426
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.45, ALogP 3.91, HBA 10, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CC1Nc2ccc(-c3cccc(F)c3)cc2C(C)(C)O1
InChIKey: OFEAVBXFFPQRKC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 271.33, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IROKGKLLWZLKKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 18-33
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.47, ALogP 4.49, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWJADWXQSSUICH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 402-608
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.34, ALogP 5.48, HBA 8, HBD 2, PSA 115.17, QED 0.33
Compound (SMILES): CC1Nc2ccc(-c3ccc(F)c(Cl)c3)cc2C(C)(C)O1
InChIKey: LPXGYQQVIMWYFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 212.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 305.78, ALogP 5.17, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CC1Nc2ccc(-c3ccc(F)c(C#N)c3)cc2C(C)(C)O1
InChIKey: IRXRSSWCEOCJSO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 296.35, ALogP 4.39, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZFWFVVFEJZLCTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 275-386
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 388.39, ALogP 3.4, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: ICNNXGJLOCFASJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 332-479
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): O=c1cc(CO)c2ccc(O)c(O)c2o1
InChIKey: JDBNHLYHCBCREZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 208.17, ALogP 0.7, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CC1Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1
InChIKey: MSZPJTWPCMFJTM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 284.38, ALogP 4.31, HBA 4, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)OC(C)N2
InChIKey: QSPLZUUZOGZOSA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 338.48, ALogP 5.54, HBA 4, HBD 1, PSA 45.05, QED 0.74
Compound (SMILES): CC1Nc2ccc(-c3ccc(C#N)s3)cc2C(C)(C)O1
InChIKey: ZPKNBJYMCRDYLS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 284.38, ALogP 4.31, HBA 4, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNNNCAAPQRZSHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WZGNAZRSYCLARN-WLYDAUPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
Measurement: Ki = 10167 nM (pChEMBL 4.989999771118164)
Descriptors: MW 704.78, ALogP -2.74, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: WVWZHFJGVDNBDA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 206.27, ALogP 2.3, HBA 3, HBD 2, PSA 40.95, QED 0.74
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)OC(C)N2
InChIKey: OHOHBQPNCZKEQK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 298.41, ALogP 4.62, HBA 4, HBD 1, PSA 45.05, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1
InChIKey: XKNAGLMNQADBQE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mins followed by incubation with ATP for 2 hrs by ADP-Glo assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.39, ALogP 4.8, HBA 5, HBD 2, PSA 89.28, QED 0.7
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)ccn1
InChIKey: ZZBDEZLIENWAAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by [33P]radiolabeled method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.45, ALogP 4.16, HBA 6, HBD 3, PSA 118.38, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)c1
InChIKey: AQNRHHRYYOZUOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 406-616
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GPHJHOZYSNRISC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 330-486
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(C)C)C(=O)NCC(N)=O
InChIKey: WLTQGLAJZYXPPJ-CYPKUTQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 736.87, ALogP -0.97, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UBPNPYAOHJXLLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 552-676
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 471.31, ALogP 5.09, HBA 8, HBD 2, PSA 115.17, QED 0.37
Compound (SMILES): Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2
InChIKey: KVDQASRECVBUAF-RLOVBGABSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 498.63, ALogP 2.43, HBA 6, HBD 3, PSA 127.23, QED 0.46
Compound (SMILES): Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2
InChIKey: KXWWDDCROVDWSS-VNCAGCHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki > 68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 582.77, ALogP 2.73, HBA 7, HBD 3, PSA 147.38, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C(C)CN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: KLLFPPGWPOQJKZ-HFLHWUEFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 434.5, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUHIIHNZITXJEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 150-207
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 402.42, ALogP 3.79, HBA 8, HBD 2, PSA 115.17, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: HBBCCVGBJNRDQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 367-453
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCC1)C(C)C)C(=O)NCC(N)=O
InChIKey: LWCRDGJQTBYXRV-OZBSPJRCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 764.93, ALogP -0.19, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: LHFQFJWTQJNDSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 345-465
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MBCAQKYUCSIGAF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.48, ALogP 3.03, HBA 10, HBD 3, PSA 169.54, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZSAWKUOVPFYVFS-CQGITTKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
Measurement: Ki = 6822 nM (pChEMBL 5.170000076293945)
Descriptors: MW 732.84, ALogP -1.96, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: HYJRTXSYDAFGJK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNOZQRKYZJSIPZ-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 620.64, ALogP 6.47, HBA 4, HBD 2, PSA 115.22, QED 0.16
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: SEJFSOMEWFABFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 216-412
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: APLSVTYFWKNRKK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 51-55
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.39, ALogP 4.42, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(C)C)C(=O)NCC(N)=O
InChIKey: FHEJNILMQNUGJA-PWUPCCMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 778.95, ALogP 0.2, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UEVFYKFKEUHPLB-WDEDYMKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 822.96, ALogP -0.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: VSGGKEZDDZEDSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic receptor (M2) in rat heart homogenates
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 959.37, ALogP 10.2, HBA 10, HBD 2, PSA 106.02, QED 0.04
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: JKYIDXULSOUUJY-SJRAPUSDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.59, ALogP 1.64, HBA 5, HBD 4, PSA 127.42, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: BAPCQJRIYSCLRO-HFQUQZICSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
Measurement: Ki = 5465 nM (pChEMBL 5.260000228881836)
Descriptors: MW 746.86, ALogP -1.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XLPDJMHOTMAAOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 509-712
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.38, ALogP 3.54, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCXPLFCLERZTBF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 419.36, ALogP 2.82, HBA 10, HBD 2, PSA 158.31, QED 0.33
Compound (SMILES): CC1Nc2ccc(-c3coc(C#N)c3)cc2C(C)(C)O1
InChIKey: VFDZFFSGUNRXFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 268.32, ALogP 3.84, HBA 4, HBD 1, PSA 58.19, QED 0.85
Compound (SMILES): CC1(C)OC(c2ccccc2)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: OZHKBSUTUNTRTF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against Progesterone receptor (PR) in transcriptional activation assay in human T47D breast carcinoma cell line
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.42, ALogP 5.74, HBA 3, HBD 1, PSA 45.05, QED 0.64
Compound (SMILES): CC(C)C1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: JSNIBELMASXADL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against Progesterone receptor (PR) in transcriptional activation assay in human T47D breast carcinoma cell line
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 324.4, ALogP 5.02, HBA 3, HBD 1, PSA 45.05, QED 0.84
Compound (SMILES): N=C(N)c1ccc(-c2cc3cc(C(=N)N)ccc3s2)cc1
InChIKey: SGOXAHNOWQRUOD-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 294.38, ALogP 3.14, HBA 3, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1
InChIKey: RNEHYHAJCZTRLI-RLOVBGABSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 471.61, ALogP 2.78, HBA 4, HBD 3, PSA 104.11, QED 0.49
Compound (SMILES): CC(C)(O)c1cc(-c2cccc(Cl)c2)ccc1N
InChIKey: ITEDDYPYHIHWHC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against Progesterone receptor (PR) in transcriptional activation assay in human T47D breast carcinoma cell line
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 261.75, ALogP 3.82, HBA 2, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)OCN1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)OC1C(F)(F)F
InChIKey: TZSPNXHHNKONFA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.5, ALogP 5.79, HBA 6, HBD 0, PSA 62.56, QED 0.55
Compound (SMILES): CC(=O)N1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)OC1C(F)(F)F
InChIKey: IHLKDAPZJFSCEI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.39, ALogP 4.79, HBA 4, HBD 0, PSA 53.33, QED 0.71
Compound (SMILES): CC1(C)OC(C(F)(F)F)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: NZOHVKQNZLFMHA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.32, ALogP 4.93, HBA 3, HBD 1, PSA 45.05, QED 0.74
Compound (SMILES): CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: KFARXBFPTSEBNG-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding activity against human alpha thrombin
Measurement: IC50  5.3 nM (pChEMBL 8.276000022888184)
Descriptors: MW 555.75, ALogP 2.57, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1CC1
InChIKey: ATOAHNRJAXSBOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 360.4, ALogP 3.54, HBA 6, HBD 1, PSA 82.51, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: IUYFIAVTVAOUMG-QWAKEFERSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound tested for inhibition of human liver cathepsin B
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.54, ALogP 2.61, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: KTCCOENVQCBRTM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound tested for inhibition of human liver Cathepsin B
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 386.47, ALogP 1.68, HBA 4, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: HNSWQKJBIUPCNT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound tested for inhibition of human liver Cathepsin B
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.5, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: FBLQUOKDTNPZPO-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 403.48, ALogP 1.06, HBA 5, HBD 3, PSA 121.96, QED 0.57
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1ccccc12
InChIKey: SCDXMQOKVWBFBD-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 = 334.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 250.26, ALogP 1.75, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Sc1nc2ccccc2n1Cc1ccccc1
InChIKey: NPCKYDJGUXAGPP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.33, ALogP 3.37, HBA 3, HBD 1, PSA 17.82, QED 0.68
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)CC(=O)NCCc1ccccn1
InChIKey: FGVFHZLHACUNPF-LBPRGKRZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 326.42, ALogP 0.04, HBA 6, HBD 3, PSA 108.55, QED 0.44
Compound (SMILES): O=C(NCC1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIKey: XZSAVYJAPIZAPG-VNCAGCHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki > 68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 555.75, ALogP 3.08, HBA 5, HBD 3, PSA 124.26, QED 0.42
Compound (SMILES): Cc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
InChIKey: RBNMMKYVQJOBKR-WEVVVXLNSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards retinoic acid receptor gamma was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.49, ALogP 6.26, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: PGOLJNQIMGAPBE-AATRIKPKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor gamma
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.49, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)C1CCC(O)CC1
InChIKey: HIYKPJVEMCGNEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.39, ALogP 2.69, HBA 5, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): O=C(O)C[C@@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COC1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
InChIKey: HXMQMQOHCDLYKQ-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.41, ALogP 3.35, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1
InChIKey: ZECXCOPYERGQMQ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 560.83, ALogP 6.9, HBA 2, HBD 0, PSA 14.24, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: DJAYOTFCMKFULR-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.67, ALogP 4.33, HBA 6, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2ccnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BVTKLQRLIKZFNA-LOYHVIPDSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 583.14, ALogP 3.68, HBA 6, HBD 2, PSA 82.5, QED 0.33
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IRZVHDLBAYNPCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3
InChIKey: RFRAMVDLVRFQPK-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.55, ALogP 4.15, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3
InChIKey: RGBZBUUBQUSTAD-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.56, ALogP 4.02, HBA 5, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): O=C(O)COc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: JZAHMVTXFHMSNE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.38, ALogP 2.92, HBA 6, HBD 2, PSA 101.41, QED 0.7
Compound (SMILES): O=CNc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: JPHKDUYQNMPCRA-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 453.58, ALogP 4.53, HBA 5, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CNc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: OZTVZSHZOQCELD-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.61, ALogP 4.87, HBA 5, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#Cc2ccccc2)C#Cc2ccccc2)CC1
InChIKey: DVRQBYGOXHPKHC-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.59, ALogP 6.45, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)CC1
InChIKey: UKMLUIQURILEME-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.76
Compound (SMILES): CC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: FHQYCPGXTQGPMU-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 467.61, ALogP 4.92, HBA 5, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: YRJUBNPQVCFUBR-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 452.65, ALogP 4.28, HBA 2, HBD 0, PSA 14.24, QED 0.35
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: OUUMPVSFLSOGJZ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 365.52, ALogP 3.66, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): C#CC(C#C)=C1CCC(N(CCC)CCC)CC1
InChIKey: CFCGTXOJJUJIIE-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 243.39, ALogP 3.61, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SDEMLBRQGBKSTH-MHZLTWQESA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 537.69, ALogP 3.79, HBA 6, HBD 3, PSA 114.87, QED 0.29
Compound (SMILES): CCCN(CCC)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: QQFDMLZEFWKHHH-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 281.44, ALogP 4.64, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(N)cc1
InChIKey: KOGNIUYGXIIRNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.37, ALogP 4.87, HBA 5, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): CCOC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: KALVMJJXXTWNQX-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.64, ALogP 5.53, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc2c(c1)N1CCNCC1CC2
InChIKey: SLJVNPOUWPQHPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35365
Assay: Binding affinity against serotonin receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 256.27, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CCCCC(C)(C)CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: JWEKMVPNQIFETE-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 593.79, ALogP 5.21, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): c1ccc2c(c1)-c1cccc3cccc-2c13
InChIKey: GVEPBJHOBDJJJI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.26, ALogP 4.49, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: WROAGIKDBNSCJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 103-142
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: RXXQRMSOXJMVBN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 96-133
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: ZYQMTELMKXLVHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 73-138
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC[C@H]2CC[C@H](Nc3ncccn3)CC2)CC1
InChIKey: HWSOAPGUROKPOX-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.55, ALogP 3.67, HBA 6, HBD 1, PSA 53.52, QED 0.77
Compound (SMILES): CN(c1ncccn1)[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: PIXTXCJJBIOUSC-MEMLXQNLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 379.55, ALogP 3.68, HBA 5, HBD 0, PSA 35.5, QED 0.76
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncnc5ccccc45)CC3)CC2)cc1
InChIKey: IVCDUDHUOFADMA-HZCBDIJESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 415.59, ALogP 4.81, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCC3
InChIKey: HHUBBKQNDFELCT-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 393.51, ALogP 4, HBA 4, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCC3
InChIKey: MADYDKSIUUGPRY-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 375.52, ALogP 3.86, HBA 4, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3
InChIKey: HHUBBKQNDFELCT-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.51, ALogP 4, HBA 4, HBD 1, PSA 49.57, QED 0.62