lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1
InChIKey: NTASTGHPPLINPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 433.56, ALogP 3.21, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIKey: REGZZMYIDMVSBE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.15, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC(C)[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PHBONXMJMNUOML-VQTJNVASSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.09, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GAALJUPHNLYJNQ-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.5, ALogP 2.31, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIKey: QSNAITKZUCGADX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.3, ALogP 3.31, HBA 8, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
InChIKey: HPTXLHAHLXOAKV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibitory activity against DNA methyl transferase in leukemic NALM6 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.33, ALogP 2.46, HBA 3, HBD 2, PSA 90.47, QED 0.72
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: BTOMIMSUTLPSHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 518.38, ALogP 4.07, HBA 6, HBD 2, PSA 139.35, QED 0.45
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: FKFJZGFHHCYXOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.62, ALogP 5.93, HBA 3, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: XHISNFCRWZVULB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 468.65, ALogP 6.32, HBA 3, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): COc1c(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCc2ccccc2)cc1C
InChIKey: CXPNKNXEHYPKJI-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24A
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 609.9, ALogP 8.81, HBA 3, HBD 2, PSA 57.36, QED 0.14
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCN1CCCC1=O.[Br-].[Br-]
InChIKey: BKCHMSJUESXPAK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Potency at muscarinic receptor M3 in guinea pig ileum
Measurement: Kd = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 574.81, ALogP 4.8, HBA 3, HBD 0, PSA 57.69, QED 0.15
Compound (SMILES): c1ccc(-c2nc3ccc[nH]c-3n2)nc1
InChIKey: FUJYCICMNZZWCK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 196.21, ALogP 1.97, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: FFVYIARXOOWGNK-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.46, ALogP 0.74, HBA 5, HBD 1, PSA 96.75, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCNCC(=O)N3CCC[C@H]3C#N)CC2)cc1
InChIKey: KEJZQAMISBJAEB-IBGZPJMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.59, ALogP -0.03, HBA 7, HBD 2, PSA 142.92, QED 0.49
Compound (SMILES): CC(C)(CC(=O)N1CCc2cc(F)ccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZIIKZTJCIIXHID-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 50146 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.47, ALogP 1.98, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): CC(C)(CC(=O)N1CCc2cc(F)cc(F)c2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GPDZKJWJYYKLCJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 31165 nM (pChEMBL 4.510000228881836)
Descriptors: MW 404.46, ALogP 2.12, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): c1ccc(-c2nc3cc[nH]cc-3n2)nc1
InChIKey: QXUOBVRBRNKLIP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 196.21, ALogP 1.97, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: HLUQDWRHBPWVNT-LVHVEONVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24A
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1201.31
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: JYDWWAAZBXIGRQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 6452 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.55, ALogP 1.44, HBA 7, HBD 1, PSA 92.57, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccccc1
InChIKey: XGTIVPZSNDKUFO-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 314.39, ALogP 0.8, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: MRMUOZCXACZMBV-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 36003 nM (pChEMBL 4.440000057220459)
Descriptors: MW 359.39, ALogP 0.71, HBA 6, HBD 2, PSA 128.37, QED 0.4
Compound (SMILES): CCC(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: WGVCCFSNQUSAKL-BHWOMJMDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.44, ALogP 1.75, HBA 4, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): CC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BXAZNJCLCXBVJT-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 1.8, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: JOPNJLSDCGCEFK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 220.24, ALogP 2.5, HBA 3, HBD 1, PSA 65.36, QED 0.68
Compound (SMILES): C[N+]12CCCC(c3ccccc3)C1c1[nH]c3ccccc3c1CC2
InChIKey: LZMVFVZIXDUMSW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.46, ALogP 4.79, HBA 0, HBD 1, PSA 15.79, QED 0.62
Compound (SMILES): O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: RSBRWYJAUXCERN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 3.49, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): c1ccc(C23CCCCN2CCc2c3[nH]c3ccccc23)cc1
InChIKey: WAEHSRNKOQVNHT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: OQWWYXZJKRAMIK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory activity against MMP14
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 306.36, ALogP 3.77, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CCCCCCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: RPSYWEPJQQLLJN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against MMP9
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 362.47, ALogP 5.33, HBA 2, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): O=C(O)CC(CC1CCCC1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: VFGCXHQYVYXXSU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against MMP9
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.45, ALogP 4.94, HBA 2, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: UBBCYDDYWOHYNA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.88, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCN(CCc1ccccc1)CC2
InChIKey: ZOYFGQMKVZZMJK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 4.94, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): c1ccc(C2CCCN3CCc4c([nH]c5ccccc45)C23)cc1
InChIKey: KRAYBRNWGRIQNM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.64, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)Cc2ccn(C)c2CC1
InChIKey: OAZSHGRDDGNHHT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.13, HBA 2, HBD 1, PSA 23.96, QED 0.68
Compound (SMILES): CCOC(=O)C(CBr)c1ccccc1
InChIKey: ZFAMQJATRWOMHH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.13, ALogP 2.73, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIKey: FZQXMGLQANXZRP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of N-terminal his6-tagged human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-AMC as substrate incubated for 60 mins in presence of pyroglutamyl peptidase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.42, ALogP 2.28, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): c1ccc(C2CC3c4[nH]c5ccccc5c4CCN3C2)cc1
InChIKey: LCMWATPIENTMFH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.25, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: AFIZBKGMQWUGEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 305.36, ALogP 2.58, HBA 5, HBD 2, PSA 85.35, QED 0.21
Compound (SMILES): CCOC(=O)CCCC(Br)c1ccccc1
InChIKey: IVHZVULPZJUUJC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.18, ALogP 3.86, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: QTFXITWPRZRHMV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against MMP9
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 368.43, ALogP 4.6, HBA 2, HBD 1, PSA 54.37, QED 0.51
Compound (SMILES): O=C1CCCC(c2ccccc2)O1
InChIKey: ZUOCDTAEBOQCSP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.21, ALogP 2.45, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C(O)CC(Cc1ccc(F)cc1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: QDDDNZKRPVNLGQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against MMP9
Measurement: IC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 4.74, HBA 2, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): CCCCCCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: UOBFNJXLVSPHNN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against MMP9
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.91, ALogP 5.98, HBA 2, HBD 1, PSA 54.37, QED 0.32
Compound (SMILES): CC(C)(C)c1nc2nc(S)nc(O)c2cc1-c1ccccc1
InChIKey: ZJASONAERXCSAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of calcium influx evoked by capsaicin in rat TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.41, ALogP 3.98, HBA 5, HBD 2, PSA 58.9, QED 0.53
Compound (SMILES): C=CCN1CCc2ccccc2Cc2ccsc2CC1
InChIKey: ORWJOWKBZHUXMP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.44, ALogP 3.93, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C=CCN1CCc2ccccc2Cc2cc(OC)c(OC)cc2CC1
InChIKey: GYLIWJFZRVUBRM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 3.88, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): c1ccc(C2CCC3c4[nH]c5ccccc5c4CCN23)cc1
InChIKey: JIOFRZLMAPMCJC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.6, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): O=C1OCCC1c1ccccc1
InChIKey: QGHNDAKWOGAJHS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 1.72, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): c1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C21
InChIKey: JVHLWTOVJFEQIQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.63, HBA 1, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): c1ccc(C2CCN3CCc4c([nH]c5ccccc45)C23)cc1
InChIKey: XOMCRCUXIXQLCN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.25, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): O=C1CC(c2ccccc2)CO1
InChIKey: YFNSPPHTAARSPD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 1.72, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CCN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: HNSLMUBRFVOOOR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCN(C)CC2
InChIKey: PYYAOBHOXQTAKZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of binding to human D4 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): c1ccc(CCN2CCc3ccccc3Cc3[nH]c4ccccc4c3CC2)cc1
InChIKey: OWJLZZGIONWNSN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.54, ALogP 5.4, HBA 1, HBD 1, PSA 19.03, QED 0.5
Compound (SMILES): c1ccc2c(c1)CCN(CC1CC1)CCc1c([nH]c3ccccc13)C2
InChIKey: JJMBGYMAWGZMGZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of binding to human D4 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.48, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CN1CCc2ccccc2Cc2ccn(C)c2CC1
InChIKey: KUEQQBRCJDOEEZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 254.38, ALogP 2.65, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN1CCc2ccccc2Cc2ccsc2CC1
InChIKey: FHSMMEAYPKEOAQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned D3 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1CCCCc2[nH]c3ccccc3c2CC1
InChIKey: KLXDUXXJNISNMK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.34, ALogP 2.98, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCCC1c1ccccc1
InChIKey: NPHHQESYNYBBOA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.72, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): CCN1CCc2c([nH]c3ccccc23)Cc2ccccc2C1
InChIKey: GILRVKMKQIBKOK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 4.14, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): O=C1CCCC(c2ccccc2)N1CCC1=CCc2ccccc21
InChIKey: GYEPXPNIWUTXDF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 4.77, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCC(c2ccccc2)C1
InChIKey: QCWKGBLDWYTWHW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.37, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1CCCC(c2ccccc2)c2[nH]c3ccccc3c2CC1
InChIKey: AEHACZVHKAVVDK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): O=C(CCCC(O)c1ccccc1)NCCC1=CCc2ccccc21
InChIKey: PGWPCIPGEIHMJD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.04, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): CN1CCCCCc2[nH]c3ccccc3c2CC1
InChIKey: MHEDUIZPBANEAM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): c1ccc2c3c([nH]c2c1)CCCCCN(CC1CC1)CC3
InChIKey: CNISFKKNHMIEDJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.43, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CC(c2ccccc2)CC1
InChIKey: MEHMCAALFDXXGP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 304.44, ALogP 4.37, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCCCC1c1ccccc1
InChIKey: LSIBHGOFKYGMOL-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 5.11, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: JKMJQRRLCJXPOK-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 471.41, ALogP 5.12, HBA 4, HBD 1, PSA 72.26, QED 0.62
Compound (SMILES): c1ccc(C2CCCC3c4[nH]c5ccccc5c4CCN23)cc1
InChIKey: ZPEMCDCOAWNLMW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.99, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C1OCCCC1c1ccccc1
InChIKey: APIRTAHEBTZNSZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.22, ALogP 2.11, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CN1CCc2ccccc2Cc2ccccc2CC1
InChIKey: BXOLXXSMCLYDNG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 251.37, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCOC(=O)C(CCCBr)c1ccccc1
InChIKey: FGGBBRGHOVLLJV-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.18, ALogP 3.51, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C1C(c2ccccc2)CCCN1CCc1c[nH]c2ccccc12
InChIKey: BHZIBLVRNQOXJN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.12, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CN1CCCC(c2ccccc2)Cc2[nH]c3ccccc3c2CC1
InChIKey: FSJRHAHONPJFLQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.76, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): CCOc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: NWNREZFTOBJNEO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.42, ALogP 3.07, HBA 4, HBD 2, PSA 51.44, QED 0.36
Compound (SMILES): CN1CCCCC(c2ccccc2)c2[nH]c3ccccc3c2CC1
InChIKey: DVRFGSUDPKIMDT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.96, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: ODBZJKXOIQSFOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JUOTYAXVJMXIJJ-RTWQMTKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1353.55
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(C)c1=O
InChIKey: AZGRESCKAVVMKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 483.32, ALogP 3.01, HBA 6, HBD 2, PSA 98.12, QED 0.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: OTTHALQEWXGENA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to recombinant human adenosine A1 receptor
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 422.42, ALogP 2.39, HBA 6, HBD 2, PSA 98.12, QED 0.52
Compound (SMILES): COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: FDOSHTFSNUWZRF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to recombinant human adenosine A1 receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 513.35, ALogP 3.02, HBA 7, HBD 2, PSA 107.35, QED 0.41
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)cc2n(C)c1=O
InChIKey: CBNXOSCGWXMGTB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 429.44, ALogP 2.12, HBA 7, HBD 2, PSA 121.91, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(CCC)c1=O
InChIKey: FQGGIJIQRRXFOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 539.43, ALogP 4.76, HBA 6, HBD 2, PSA 98.12, QED 0.32
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: BUEJCBZTDZRXBI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.43, ALogP 2.25, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccccc1
InChIKey: YRHPMZVDWXFYJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.45, ALogP 2.64, HBA 6, HBD 2, PSA 98.12, QED 0.52
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: VWUNGIMUSCQDHS-UODIDJSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 498.12, ALogP 5.24, HBA 5, HBD 0, PSA 54.26, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FTGJNWCPPLBYMR-VTQDGRDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1289.46
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H](O)Cc1ccccc1
InChIKey: UKYQQDBFPUUGLN-QHCPKHFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 392.54, ALogP 3.08, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: STQGQHZAVUOBTE-VGBVRHCVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CN1CCN(CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: UJNGZMPNPWMTDP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.62, HBA 7, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against MMP8
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): O=C1C(c2ccc(Br)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: WIFMWPHYILJXFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum
Measurement: Ki = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 476.16, ALogP 6.47, HBA 2, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1-c1ccccc1
InChIKey: MYGHRPCNCRNXCV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.59, ALogP 5.45, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OLQJOCFRZLUUEL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.48, ALogP 3.19, HBA 7, HBD 2, PSA 87.16, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(-c5ccccc5)cc4)cc3)cc2n(C)c1=O
InChIKey: FTVRDQDWDBZPQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 508.58, ALogP 4.79, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OIGYTQZVSAHUAD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 446.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.16, QED 0.62
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ncccc1OCc1ccccc1
InChIKey: LVGIASYHZSVGII-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human N-terminal his-tagged CypA extracted from Escherichia coli BL21 (DE3) assessed as refolding of RNAase T1 by fluorescence based spectrofluorometry analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 4.21, HBA 5, HBD 2, PSA 106.39, QED 0.5
Compound (SMILES): O=C1C(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: CUKPDQSSXDAABM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum
Measurement: Ki = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.71, ALogP 6.36, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: MKSGIYQLOOWXQY-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibitory activity against Protein phosphatase 1
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.39, ALogP 4.15, HBA 6, HBD 1, PSA 98.86, QED 0.46
Compound (SMILES): C=Cc1cncc(C#Cc2csc(C)n2)c1
InChIKey: BZJCMXLEGBDDGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membranes
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 226.3, ALogP 2.89, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: KZQWOEXRMPURDP-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibitory activity against Protein phosphatase 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 569.74, ALogP 9.38, HBA 5, HBD 1, PSA 89.63, QED 0.09
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)CC2C(=O)NCC#N)cc1
InChIKey: SVGXUGNWPUHTTJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit Cathepsin K
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.5, ALogP 4.94, HBA 3, HBD 1, PSA 52.89, QED 0.59
Compound (SMILES): CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: JNAZGEGXKHNDBG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.53, ALogP 3.23, HBA 7, HBD 2, PSA 87.16, QED 0.58
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
InChIKey: QDTWANUYGDJQMC-NHYWBVRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.85, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: BSXSYORWCBQRQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 397.26, ALogP 5.71, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1
InChIKey: ROASQEPZAKGACK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.16, ALogP 5.93, HBA 2, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: XIXDZWZPDINDFE-LCYFTJDESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.47, ALogP 2.18, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
InChIKey: MAKMQGKJURAJEN-RUZDIDTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.6, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1OCc1ccccc1
InChIKey: BZYCJZFLTTYKQH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.61, ALogP 5.37, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-SANMLTNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIKey: JTBHFVSMJCSNFC-HZMBPMFUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: TXULAHBZZCHUNL-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.48, ALogP 2.01, HBA 8, HBD 6, PSA 191.52, QED 0.28
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: QLKYHAQZBFWRHO-GJZGRUSLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: EC50 = 374.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 342.44, ALogP 2.43, HBA 5, HBD 1, PSA 59.27, QED 0.93
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: LBRYJAAWKRWXCV-TWGQIWQCSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.78, ALogP 3.17, HBA 3, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: YSSXKLSQJQVUIG-UVTDQMKNSA-N
Target: Avian myoblastosis virus polyprotein II (SINGLE PROTEIN), Avian myeloblastosis virus
UniProt: Q86831
Assay: Inhibitory activity against AMV Reverse transcriptase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.93, ALogP 3.43, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1Oc1ccccc1
InChIKey: KFXRFKRUMZXDFI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from cloned human mu opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: MQSWXXOPQZUNCM-UVTDQMKNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.47, ALogP 2.92, HBA 5, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)=C\c1ccccc1
InChIKey: DMYRIVYLLBJZLW-PZAFVPBJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.55, ALogP 3.73, HBA 5, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 293.37, ALogP 2.93, HBA 5, HBD 0, PSA 78.29, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
InChIKey: JJFJQFJFFVLMCX-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 1.85, HBA 5, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: HSJJCSVABNNXON-JSGCOSHPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.21, HBA 5, HBD 0, PSA 47.36, QED 0.82