lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: YAHPNJWQRCEXRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 540.18, ALogP 0.94, HBA 8, HBD 3, PSA 158.13, QED 0.38
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIKey: KCENERNSZZQRRU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.55, ALogP 5.86, HBA 7, HBD 1, PSA 86.47, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: ALXUQOFCHVUEPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 230.25, ALogP 0.23, HBA 4, HBD 2, PSA 98.49, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(Oc2ccccc2)cc1
InChIKey: YDQXRZYWJFOWEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 265.29, ALogP 2.06, HBA 4, HBD 1, PSA 78.62, QED 0.92
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: LXYUKGUIACRHIW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.47, ALogP 5.97, HBA 3, HBD 1, PSA 54.34, QED 0.4
Compound (SMILES): N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCCC(=O)O
InChIKey: MZXYZGMKLPCJRH-PWSUYJOCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP -0.49, HBA 4, HBD 4, PSA 112.65, QED 0.53
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccc2c(c1)OCO2
InChIKey: GKIIRDUXGPBBLX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 282.25, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.69
Compound (SMILES): COc1ccc([C@H]2Cc3cc(O)cc(O)c3C(=O)O2)cc1O
InChIKey: MZKMQBPFGDJUFV-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8431 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.28, ALogP 2.27, HBA 6, HBD 3, PSA 96.22, QED 0.74
Compound (SMILES): O=c1oc2ccc(/N=C/c3ccc[nH]3)cc2cc1-c1ccc2c(c1)OCO2
InChIKey: NCCOANBNHTWVLH-FOKLQQMPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 358.35, ALogP 4.27, HBA 5, HBD 1, PSA 76.82, QED 0.44
Compound (SMILES): O=c1oc(-c2ccc(O)c(O)c2)cc2cccc(O)c12
InChIKey: WHZXJVJVGGWZQI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  19650 nM (pChEMBL 4.706999778747559)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WGCKAKYVIFHPSA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.53, ALogP 4.74, HBA 7, HBD 2, PSA 109.58, QED 0.34
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YURAOYRSRXDUAR-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 620.77, ALogP 2.38, HBA 7, HBD 2, PSA 125.12, QED 0.24
Compound (SMILES): Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: FOUMLJPHHOLTNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 493.18, ALogP 1.09, HBA 8, HBD 3, PSA 158.13, QED 0.54
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: PUGUGQZVQLLOFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.73, ALogP 0.98, HBA 8, HBD 3, PSA 158.13, QED 0.59
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1cccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c12)C(=O)NCCN1CCCC1
InChIKey: KGKNHASRAYVNOV-ZPGRZCPFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 797.78, ALogP 5.65, HBA 7, HBD 5, PSA 136.76, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: YTHYXJIVXIFMCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 232.24, ALogP 0.43, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): COc1cccc(C(=O)NC2C(O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: UMWAFTCCAGNLMN-NLRLUFBBSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration of compound against glyceraldehyde-3-phosphate dehydrogenase was determined
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 540.58, ALogP 2.65, HBA 10, HBD 4, PSA 143.65, QED 0.23
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: XSBASBOWWXNYNW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.5, ALogP 5.26, HBA 3, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cccn3-c3ccccc32)cc1
InChIKey: IFGVBYDQWGVPMA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.5, ALogP 5.24, HBA 3, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3-c3ccccc32)cc1
InChIKey: ROEZAMGLCIOQIZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.47, ALogP 5.2, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): O=C(O)c1cccc2nc(OCC(F)(F)F)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIKey: CAOCTFFZCLXQQI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.43, ALogP 4.57, HBA 7, HBD 2, PSA 118.81, QED 0.34
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)[nH]1
InChIKey: WOOGDOFSBFHNTB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 291.35, ALogP 3.71, HBA 2, HBD 2, PSA 68.68, QED 0.84
Compound (SMILES): O=C1Nc2ccc(-c3ccc([N+](=O)[O-])[nH]3)cc2C12CCCCC2
InChIKey: OMOOEAGSSPUSMM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 311.34, ALogP 3.74, HBA 3, HBD 2, PSA 88.03, QED 0.65
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: KSIKWQAAQUDISH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.73, ALogP 0.83, HBA 8, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): CC(C)C[C@@H](C(=O)NC(C)(C)C)N1CCC(O)([C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)CC1
InChIKey: OUBRSMPXRUFJNN-CHQNGUEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 622.85, ALogP 4.82, HBA 6, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5ccccc5c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: HXQBZJPBECLXEL-LMNXLRFISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506.
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 904.15, ALogP 7.32, HBA 12, HBD 2, PSA 167.36, QED 0.15
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5[nH]ccc5c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: FYCXTNKLEVQTIK-OQGZAIGOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 893.13, ALogP 6.65, HBA 12, HBD 3, PSA 183.15, QED 0.15
Compound (SMILES): Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: FKPSXZYDHTYIDN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.49, ALogP 5.4, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccc(F)cc1Cl
InChIKey: KXIIKZWYFOMDJV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 459.91, ALogP 5.74, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): CCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XZTYHZLGMBRKDV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.49, ALogP 4.42, HBA 7, HBD 2, PSA 118.81, QED 0.36
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3nccs3)cc2)cc1
InChIKey: PYSVMZGECWVLOT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 588.51, ALogP 5.4, HBA 7, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: UQIGQXCKUFNRQD-ZQINRCPSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.53, ALogP -0.87, HBA 7, HBD 7, PSA 211.23, QED 0.18
Compound (SMILES): CC(=O)NC(C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@H](C=O)CC(=O)O)c1=O)c1ccc(O)cc1
InChIKey: QEIPEOSGKVBTIR-DQUNLGLBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 548.55, ALogP 1.12, HBA 8, HBD 5, PSA 183.9, QED 0.21
Compound (SMILES): CNC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: OIBQDRADGJEXQS-BOSXTWCSSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 570.64, ALogP -0.99, HBA 7, HBD 7, PSA 223.34, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C(=O)O
InChIKey: CRDIJHAZNROVAL-PONGSQKHSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 744.89, ALogP 0.97, HBA 8, HBD 7, PSA 240.41, QED 0.09
Compound (SMILES): C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIKey: QWCNQXNAFCBLLV-YWALDVPYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 260.38, ALogP 2.82, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: IMCPEGAWOYJDMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.38, ALogP 4.95, HBA 3, HBD 2, PSA 51.37, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@H](C(=O)NO)C1
InChIKey: OHXGDHOUMNKSMG-NKWVEPMBSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 262.27, ALogP 0.26, HBA 7, HBD 3, PSA 118.95, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(N(C)C)cc2C(=O)NO)cc1
InChIKey: WYWAKLNLTJVWAB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 470.55, ALogP 2.98, HBA 7, HBD 2, PSA 112.07, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIKey: LTPPJOOHOLYSEP-MJFSBKNWSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 426.47, ALogP -1.2, HBA 6, HBD 4, PSA 161.98, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)Nc1cccn(CC(=O)N[C@H](C=O)CC(=O)O)c1=O
InChIKey: RDCICWNDKXBQAM-BNLOLNQZSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.44, ALogP -0.5, HBA 7, HBD 4, PSA 163.67, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)[C@H](CC1CCCCC1)N1CCC(O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIKey: JZCGRYARZVXUBG-UIOOFZCWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.77, ALogP 5.2, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: PXFUDSMGEYRNNC-LURJTMIESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 209.21, ALogP 0.88, HBA 4, HBD 2, PSA 98.26, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccc4c(c3)OCO4)c3c2oc2ccccc23)cc1
InChIKey: OMGOSUSSSZSHGY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.45, ALogP 4.9, HBA 7, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): Nc1ccc2c(c1)-c1c(cccc1C(=O)NCCCCN1CCN(c3cccc(Cl)c3Cl)CC1)C2
InChIKey: PEMDADNXFPDJPI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 509.48, ALogP 5.48, HBA 4, HBD 2, PSA 61.6, QED 0.26
Compound (SMILES): CSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PVYGZXHEQJQJQC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.5, ALogP 4.35, HBA 7, HBD 2, PSA 109.58, QED 0.38
Compound (SMILES): CCN(C)c1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PDXMIINMRWDBPX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.51, ALogP 4.09, HBA 7, HBD 2, PSA 112.82, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](C(=O)NO)C1
InChIKey: OHXGDHOUMNKSMG-RQJHMYQMSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 262.27, ALogP 0.26, HBA 7, HBD 3, PSA 118.95, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CC(=O)NO)C1
InChIKey: NITZEITXMRNCEG-SFYZADRCSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.3, ALogP 0.65, HBA 7, HBD 3, PSA 118.95, QED 0.56
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccsc3)cc2)cc1
InChIKey: MLRVULAXCZJAAN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 587.52, ALogP 6.01, HBA 6, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): CCCCc1nc2c(C)c(N(CCCC)C(=O)c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MUVSJTOXNTYMCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 598.76, ALogP 7.42, HBA 7, HBD 1, PSA 105.48, QED 0.16
Compound (SMILES): CCCCc1nc2c(C)c(NC(=O)N(c3ccccc3)c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BWWJBFAYIYJQAS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 633.76, ALogP 8.35, HBA 7, HBD 2, PSA 117.51, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O
InChIKey: AGTSGMXJICZTML-QSUVNEBKSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 452.51, ALogP -0.67, HBA 6, HBD 4, PSA 161.98, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIKey: PQDSZTPUEFNPLL-CZBBOPSRSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.51, ALogP -0.23, HBA 6, HBD 4, PSA 161.98, QED 0.32
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: YMECUEKBIBTNRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 479.28, ALogP 0.31, HBA 8, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): NS(=O)(=O)O
InChIKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: BMWYPIWSQSWTKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 503.33, ALogP 0.55, HBA 8, HBD 3, PSA 161.21, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](CC(=O)NO)C1
InChIKey: FBYMTNKHOYHJPZ-JGVFFNPUSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 274.28, ALogP 0.42, HBA 7, HBD 3, PSA 118.95, QED 0.42
Compound (SMILES): CCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: APMNCEGMCPPDAT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.48, ALogP 4.06, HBA 7, HBD 3, PSA 121.61, QED 0.35
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3[nH]ccc3C#N)cc21
InChIKey: BQFWGCXTZMWESZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 267.29, ALogP 3.35, HBA 3, HBD 2, PSA 77.91, QED 0.83
Compound (SMILES): O=C(O)CN1C[C@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: COPXAAZKNJHNPD-GBESFXJTSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 444.58, ALogP 2.41, HBA 5, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSC[C@H]1c1ccccc1
InChIKey: ZVXOVHYLULMGIL-FHWLQOOXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.58, ALogP 2.41, HBA 5, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): O=C(O)CN1CCSC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: OVIISAOAYTWTQW-STQMWFEESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 368.48, ALogP 0.67, HBA 5, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: DGNUOTXXMYEVBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 404.28, ALogP 0.88, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: KHBWKBINDOFBGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.28, ALogP 0.47, HBA 8, HBD 3, PSA 158.13, QED 0.59
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCCC)cnc32)cc1
InChIKey: NQLVWYUXAWQXCF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 619.79, ALogP 6.75, HBA 8, HBD 2, PSA 132.28, QED 0.15
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCC(c2ccccc2)CC1
InChIKey: RCILDDKJWKDONY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM [3H](+)-PENT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.56, ALogP 4.36, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIKey: WKTQKJFJPJOVNX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 547.47, ALogP 5.79, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCC(=O)O
InChIKey: GAFNVJIFDNKAIU-ONGXEEELSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Compound was tested for inhibitory activity against Leukotriene A4 hydrolase from human leukocytes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 252.27, ALogP -0.88, HBA 4, HBD 4, PSA 112.65, QED 0.52
Compound (SMILES): C=CCn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: SRDHTORHFMPDLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.6, ALogP 5.58, HBA 3, HBD 1, PSA 37.27, QED 0.39
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: AQPAEUIJRBRZNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.57, ALogP 4.93, HBA 3, HBD 1, PSA 37.27, QED 0.6
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ncc[nH]2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: FWWHFXOSLSCPHG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 501.46, ALogP 4.95, HBA 4, HBD 2, PSA 72.46, QED 0.46
Compound (SMILES): CN(CC(CCN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: YJAQMWFTGRCBCP-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.39, ALogP 4.7, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: RBCQFSWWMJWSAU-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 495.49, ALogP 7.12, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: QDDPQJCCXUPHKY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 452.62, ALogP 5.18, HBA 5, HBD 0, PSA 70.4, QED 0.6
Compound (SMILES): COC1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: CDDHUZMECJQZTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.58, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@]1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)C1
InChIKey: NXJBGBMSUYPTGF-NJSKGKFKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 585.75, ALogP 3.95, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@]1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)C1
InChIKey: VDBGTHXNHRANMM-IPYNOVJJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 718.9, ALogP 4.49, HBA 7, HBD 5, PSA 140.23, QED 0.13
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: LXCDNECJDXFACO-ZGIDGVMNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 790, ALogP 4.25, HBA 12, HBD 3, PSA 178.36, QED 0.19
Compound (SMILES): CCCC(=O)Nc1c(C)nc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)CCC3CCCC3)cc2)c1C
InChIKey: QIFLIBIMGFOKBT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 643.85, ALogP 7.23, HBA 7, HBD 2, PSA 123.05, QED 0.16
Compound (SMILES): CCCCC(=O)Nc1cc2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)CCC4CCCC4)cc3)c2nc1C
InChIKey: ATGXSSDWXHYYIZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 657.88, ALogP 7.7, HBA 7, HBD 2, PSA 123.05, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccc(F)cc1)C3)N(C)C(C)=O
InChIKey: JQBZFNPXCPETAI-VZLANYELSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 668.79, ALogP 2.87, HBA 7, HBD 3, PSA 153.19, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2s1)C3)N(C)C(C)=O
InChIKey: HVOVPWXTIYQJLM-ISVXYFABSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 647.75, ALogP 2.72, HBA 8, HBD 3, PSA 166.08, QED 0.27
Compound (SMILES): NCCNC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1
InChIKey: AQHSZSZOLJQLMA-PXLJZGITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 796.77, ALogP 6.47, HBA 7, HBD 5, PSA 133.52, QED 0.08
Compound (SMILES): NCCNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1F)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1
InChIKey: DRYAKUMARPNCSI-ZPGRZCPFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 773.74, ALogP 5.66, HBA 7, HBD 5, PSA 146.41, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: QJUIBLKMWVDTSN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1cccc(Cl)c1Cl
InChIKey: VSWXVCQKGPRJIB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-IHRRRGAJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: BFELQLHLUNQIHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 437.61, ALogP 4.38, HBA 5, HBD 0, PSA 62.56, QED 0.63
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: WGGMBWMYJSVPSG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]dexamethasone from human progesterone receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.51, ALogP 4.57, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1cccc(N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)c1
InChIKey: GMXTVNCMABOSEI-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 504.58, ALogP 4.16, HBA 6, HBD 2, PSA 97.33, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccn2)C(=O)O)cc1
InChIKey: SCAJVSZKETYPPT-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.55, ALogP 3.55, HBA 6, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): CCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: UKLQAJUWDDRARX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 386.49, ALogP 4.49, HBA 5, HBD 0, PSA 64.35, QED 0.6
Compound (SMILES): O/N=C/c1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: HBOSYLLOSGWWJQ-XDJHFCHBSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 284.4, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)[C@H](CC1CCCCC1)N1CC[C@@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: ZYITZRKIODUJNW-QRQMUESOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 515.74, ALogP 4.81, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5C)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: YJSYJENQBQQYEQ-ZUZRNCNGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 923.15, ALogP 5.63, HBA 14, HBD 3, PSA 192.52, QED 0.17
Compound (SMILES): CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: RYGZCZJNNREQIG-XDYJYFMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 793.99, ALogP 3.05, HBA 13, HBD 4, PSA 198.59, QED 0.17
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cccc3ccoc23)C1
InChIKey: RUSANBIFMAXXSJ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]-SCH- 23390 against Dopamine receptor D1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.81, ALogP 4.41, HBA 3, HBD 1, PSA 36.61, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)c1C
InChIKey: QGOKJKVNYIGYAR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.53, ALogP 5.57, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1Br
InChIKey: GDZIUPSVNFJQPJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.37, ALogP 5.71, HBA 3, HBD 1, PSA 54.34, QED 0.4
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: URKVBEKZCMUTQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 382.51, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncc3ccccc23)C(=O)O)cc1
InChIKey: VVWWYYCPGHVEKY-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.61, ALogP 4.7, HBA 6, HBD 2, PSA 100.99, QED 0.33
Compound (SMILES): CC(=O)Oc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: QBNUMLXMFVITCN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 299.41, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: UWDSAWYVWRSKPP-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 538.62, ALogP 3.34, HBA 6, HBD 2, PSA 122.24, QED 0.41
Compound (SMILES): O=Cc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: ORCSCOPUGCEETP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 269.39, ALogP 3.92, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC[C@@H]2CN=C(c3ccc(F)cc3)c3ccc(C)cc3N2C)cc1
InChIKey: RWJNKNFUNQGDEQ-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.51, ALogP 4.53, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: XHLMYDVGYNUWBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.4, ALogP 3.69, HBA 4, HBD 0, PSA 64.35, QED 0.73
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccc4nsnc4c3)c3c2oc2ccccc23)cc1
InChIKey: WKNBOESFXYFZBY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 483.51, ALogP 5.17, HBA 8, HBD 1, PSA 107.45, QED 0.36
Compound (SMILES): Cc1cccc([C@H]2CN(C)CCc3cc(Cl)c(O)cc32)c1
InChIKey: HHRKKWMHCUVBNV-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]- SCH 23390 against Dopamine receptor D1
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 301.82, ALogP 3.97, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1=C2c3c(ccc4ccc(=O)oc34)OCC2OC1=O
InChIKey: ULYXRGMMWHJFHL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 270.24, ALogP 1.88, HBA 5, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CSc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: BFUDNKKAHZEVAY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.47, ALogP 4.83, HBA 2, HBD 0, PSA 3.24, QED 0.58