lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)SC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: WIZKJWLJOOJLCT-ZIAGYGMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.53, ALogP 2.88, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): Fc1c(F)c(F)c2[nH]c3c(F)c(F)c(F)c(F)c3o[nH]c2c1F
InChIKey: NMQBEHUTYNQBMW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Steroid 17-alpha-hydroxylase/17,20 lyase from rat testes microsomal preparation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.14, ALogP 4.48, HBA 1, HBD 2, PSA 44.72, QED 0.35
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1
InChIKey: IPYQHDGIOUODBE-KKUQBAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid induced transactivation of human tyrosine amino transferase in HepG2 cells
Measurement: EC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.5, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.58
Compound (SMILES): C=CC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: QELYUNHSBLBUDL-HJNYFJLDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid induced transactivation of human tyrosine amino transferase in HepG2 cells
Measurement: EC50 = 660.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 352.45, ALogP 4.69, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): CC(C)(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: XAMZHALVIXXTIZ-LSWJPFSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 368.5, ALogP 5.16, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc(O)c2)C1
InChIKey: WPYVGSUSOOZONM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 205.3, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCN1CCC(C2CCCCC2)C1
InChIKey: UMDPCWOWMSWVNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 195.35, ALogP 3.3, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: CIIXRFPGCXAKMO-BOACMQGQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.62, ALogP 6.66, HBA 3, HBD 1, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: MYCFEQUEOWZARC-STXQHDJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 416.54, ALogP 5.67, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CCCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: KSPORGXVFPIYIQ-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.37, ALogP -0.27, HBA 4, HBD 4, PSA 140.03, QED 0.29
Compound (SMILES): CSCC[C@@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIKey: HNZBQOSYCFLCAE-ZGTCLIOFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-GPXOXTDOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1
InChIKey: GZVBVBMMNFIXGE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: MVBKJLXZIXBXKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 337.36, ALogP 3.11, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): Oc1cccc2cccnc12
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's reaction
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): CCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YECXRZFUGGIMCT-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 298.38, ALogP 1.2, HBA 4, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): O=C(NC[C@H]1CCCN1CCc1ccccc1)C1CCCCC1
InChIKey: LJIIUDVZDYITID-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against binding of Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.47, ALogP 3.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1c(CN(C)c2ccc(Br)cc2)cnc2nc(N)nc(N)c12
InChIKey: NBUVTFAJUBVQKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.26, ALogP 2.9, HBA 6, HBD 2, PSA 93.95, QED 0.73
Compound (SMILES): Cc1c(CN(C)c2ccccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: QMVOOQAFYQMKFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.81, ALogP 2.79, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIKey: LYXKFNHUJJDTIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 2)
Measurement: Kd = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 492, ALogP 2.86, HBA 7, HBD 0, PSA 79.39, QED 0.57
Compound (SMILES): c1ccc2c(C3CCNC3)cccc2c1
InChIKey: KTMCVZGLGDBGJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 197.28, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: ZYRBSUDYHJGRMJ-KMDXXIMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: Inhibition of mouse glutamine synthetase by GR-mediated transactivation in C2C12 cells
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.54, ALogP 5.73, HBA 4, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2csc3cc(F)ccc23)CC1
InChIKey: ADEBGCBREGNKQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 436.55, ALogP 4.93, HBA 4, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]1C2
InChIKey: SWQYKNGOJHUSRH-CPLSZEFVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.5, ALogP 4.58, HBA 4, HBD 2, PSA 109.54, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)cs1
InChIKey: RMPVBULUUSEDON-VGWCBABISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.56, ALogP 5.04, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: SEUZUJAHDYTJMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 2)
Measurement: Kd = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 457.55, ALogP 2.2, HBA 7, HBD 0, PSA 79.39, QED 0.62
Compound (SMILES): CC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GHBCSFBTMZBWKU-CTNGQTDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid induced transactivation of human tyrosine amino transferase in HepG2 cells
Measurement: EC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): C[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GZUNIDQZQNDLTI-VIZZQPHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2nsc3cc(F)ccc23)CC1
InChIKey: QIPYUWJXXSEQGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.56, ALogP 4.42, HBA 5, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc(-c4ccccc4)c3)[C@@H]1C2
InChIKey: XMUCIFVZVCDLNZ-UZQSJGKPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.63, ALogP 6.4, HBA 3, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: QHORYEWITOZOQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 2)
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 384.45, ALogP 3.38, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): Cc1c(CNc2ccccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: KJZRLZPNYSLYNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccc(O)c1
InChIKey: WPGYOKXMAPXGPW-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: KYYYGMCGDBPAIF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.94, ALogP 5.61, HBA 4, HBD 1, PSA 63.57, QED 0.42
Compound (SMILES): CCCCCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: VADZKAJAILWNSI-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 601.17 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.49, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): CCCCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QYNCJYWGTMZSNV-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 210.38 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.46, ALogP 2.37, HBA 4, HBD 3, PSA 101.65, QED 0.5
Compound (SMILES): CCCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QPGLIZFPRZQICS-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.44, ALogP 1.98, HBA 4, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: ZKRPGPXPNMTYOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 2)
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.48, ALogP 3.6, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: DCRIZPCIYLJCDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1cccc(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: SZCIRFNJPTVWPC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1ccccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DGGYLBYPEWHPKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): O=S(=O)(NCCN1CCCC1)c1ccc(I)cc1
InChIKey: BHBINLGLGSKTJE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 380.25, ALogP 1.67, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: GTEYGWXMYSXCRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 2)
Measurement: EC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 385.44, ALogP 2.15, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KVDBGDCILMZLFK-FVTGJFDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1432.79
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YZLUMOPBLNSSPR-WIXBZOCESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against aspartic proteinases pepsin from porcine
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 587.76, ALogP 4.24, HBA 7, HBD 3, PSA 139.9, QED 0.22
Compound (SMILES): O=C(NC[C@@H]1CCCN1CCc1ccccc1)C1CCCCC1
InChIKey: LJIIUDVZDYITID-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against binding of Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.47, ALogP 3.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIKey: SBYDNCUVUQOIOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 2)
Measurement: EC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 366.46, ALogP 3.24, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc(/N=N/c4ccccc4)cc3)[C@@H]1C2
InChIKey: ZHCHETZUAKVCKK-QOTGUNIOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.67, ALogP 6.63, HBA 5, HBD 2, PSA 108.19, QED 0.2
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1
InChIKey: DBPNBHOCUSFGKI-KAMYIIQDSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 3.03, HBA 3, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCC2CCCCC2)CCC314
InChIKey: ZCPJXWILZUQAFH-NAHIKVKWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its ability to displace [3H]p-CI-DPDPE in C6 glioma cells expressing the cloned Opioid receptor delta 1
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 470.61, ALogP 5.13, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC/N=C(/N)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JXBVHXCJLPXFAO-PXTMTJACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC/N=C(/N)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JXBVHXCJLPXFAO-SAIGEHQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUPKCEIYQPWSIT-CDKNDKCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1451.79
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2
InChIKey: VLZBULDOJODFQV-OTIHXWACSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.66, ALogP 5.88, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)Cc3ccoc3)[C@@H]1C2
InChIKey: BLQALASUVZIUBI-JBZQRQEZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.49, ALogP 4.19, HBA 3, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): Cc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: KDXMWIZHCFDNIO-OIBXWCBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.58, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Nc2ccccc2)cc1
InChIKey: IGTJPHWZFBUZCI-KPALQMBUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.62, ALogP 5.32, HBA 4, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: GOARTMZJDDGOMQ-YZHPGCENSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 467.63, ALogP 5.17, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: RRAGDQHRXDNMBM-QIXBOIAMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.6, ALogP 5.25, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc4oc5ccccc5c4c3)[C@@H]1C2
InChIKey: QDVZOVQVLGNECE-PBKCRPDDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.64, ALogP 6.12, HBA 4, HBD 2, PSA 96.61, QED 0.28
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(NS(C)(=O)=O)cc34)[C@@H]1C2
InChIKey: JWNVBKCNMZXNOF-NWGYZYEYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.7, ALogP 5.25, HBA 5, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4cc(O)ccc34)[C@@H]1C2
InChIKey: XBMHFWWINKBETI-UWUPLFKFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2
InChIKey: ZXBHFWFKSIYJEK-UWUPLFKFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: JVNJZVOBIKGMCU-HBUMZDKSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.53, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): CC1(C)[C@H]2C[C@H](CC(=O)CCCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: WXBHDVMBJLAGRA-WXSAJPJJSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.53, ALogP 4.13, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccccc3)[C@@H]1C2
InChIKey: MIWWWWRKAQVMDU-YKEBRPLOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.51, ALogP 4.67, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUPKCEIYQPWSIT-XNKRCNKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1451.79
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2cccc3ccccc23)C(=O)O)cc1
InChIKey: PECKPZOVWLMFRH-JTHBVZDNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.63, ALogP 4.74, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SJPBJQYASJSDFQ-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 541.18, ALogP 6.27, HBA 4, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CC1(C)[C@H]2C[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIKey: FGTIZCIMMGVKNA-LGOKGUEOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.6, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): COc1cscc1C(=O)N[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: KQHRGRQPHPSRLL-GWMWHFNASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.56, ALogP 4.74, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): Cc1c(CNc2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: HXPWAEYYJWNMHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 280.33, ALogP 2.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1sccc1C(=O)N[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: DPYUMQDRZQPZPU-YUXLXIGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.56, ALogP 5.04, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): CC1(C)[C@H]2C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIKey: KYJURYUFKJKHRP-GEXSXJSESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.66, ALogP 5.88, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)[S+]([O-])CC(=O)N2
InChIKey: HSGPHUGJSYETGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 266.32, ALogP -0.54, HBA 5, HBD 2, PSA 112.32, QED 0.66
Compound (SMILES): CC1(C)[C@H]2C[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIKey: FGTIZCIMMGVKNA-QPWWJFLISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.6, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): CCCCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: NBFHISOWVILQNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.32, ALogP 2.02, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): Cc1c(CN(C)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: JHSUWQJDEDXPGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.25, ALogP 3.44, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): CC1(C)[C@H]2C[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIKey: KYJURYUFKJKHRP-GAIDJLACSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.66, ALogP 5.88, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): CCOC(=O)[C@@H](CCSC)NC(=O)[C@@H](CSC(C)=O)Cc1ccccc1C
InChIKey: ZVQXPUMRSJGLSF-QZTJIDSGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.59, ALogP 3.23, HBA 6, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: NBPCTNCMEVLERJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.4, ALogP 2.59, HBA 4, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): CN1CCC(N[C@@H](CC(=O)O)C(=O)N2CCCC[C@H]2CCOC2CCN(C(=N)N)CC2)CC1
InChIKey: BUSWDCWFEGMYML-ICSRJNTNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 466.63, ALogP 0.66, HBA 6, HBD 4, PSA 135.22, QED 0.29
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc(/N=N/c4ccccc4)cc3)[C@@H]1C2
InChIKey: RFRHNFFCIHBRMR-MOIXHWQTSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.62, ALogP 7.08, HBA 4, HBD 2, PSA 91.12, QED 0.22
Compound (SMILES): O=C1NCc2ccccc21
InChIKey: PXZQEOJJUGGUIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 133.15, ALogP 0.93, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: OZPCIPJYBDQSKH-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YUHQWGSXKIGZSX-IVZWLZJFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 242.28, ALogP -0.36, HBA 4, HBD 3, PSA 101.65, QED 0.62
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIKey: WLFSVKZPSBSVBG-LOSJGSFVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.67, ALogP 5.25, HBA 4, HBD 3, PSA 66.4, QED 0.33
Compound (SMILES): Cc1cc(C)c2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
InChIKey: XXDFZPIGFGKHOT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.59, ALogP 3.47, HBA 7, HBD 0, PSA 92.83, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+]#N)ccc3n2CCN(CC)CC)cc1
InChIKey: MSXQHUDFYMEGJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 4.85, HBA 5, HBD 0, PSA 58.44, QED 0.5
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2
InChIKey: RNTAUVHAWRJACJ-JMYZJFJOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.6, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1[C@H](O)C=C(C(=O)O)C[C@@H]1N
InChIKey: TTYVWILEGNYIQI-XLPZGREQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.22, ALogP -1.41, HBA 4, HBD 4, PSA 112.65, QED 0.45
Compound (SMILES): CO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MMVFSYQYYBURNA-DJLDLDEBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 3706.81 nM (pChEMBL 5.429999828338623)
Descriptors: MW 228.25, ALogP -0.75, HBA 4, HBD 3, PSA 101.65, QED 0.59
Compound (SMILES): CCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QDTOXMHZBDQZIZ-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 200.45 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAQSKPSRNCKKCL-AVQQMTKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1433.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VORCMPXWODNVBK-USWYQPAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1460.8
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3cc4c(cc32)CCCC4)CC1
InChIKey: MMSKDIBKZJETID-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 509.63, ALogP 3.74, HBA 7, HBD 0, PSA 92.83, QED 0.47
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: QCVGQLXYGHTMTR-DHIUTWEWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.63, ALogP 4.74, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): CCCC(CS)C(=O)N[C@H](CCSC)C(=O)O
InChIKey: KHSZWKNOIMXVPJ-YGPZHTELSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.43, ALogP 1.65, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(N=[N+]=[N-])c(I)c2)CC1
InChIKey: JIKKFDNOPPSUCH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 561.42, ALogP 5.23, HBA 5, HBD 0, PSA 98.61, QED 0.15
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: GYJZZAJJENTSTP-VYAPPMEMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 347.5, ALogP 5.61, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): CCCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: OVHVVWXDKDMZQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.3, ALogP 1.63, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3c[nH]c4ccccc34)[C@@H]1C2
InChIKey: KMBQPJFTHZONMP-XFVZBYQBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.54, ALogP 5.15, HBA 2, HBD 3, PSA 82.19, QED 0.42
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cccc4ccsc34)[C@@H]1C2
InChIKey: PRAQOLJQDLFDPN-IGYRFOHYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): O=C(O)CCN1Cc2ccccc2C1=O
InChIKey: QMNYVASLMSOSFP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.21, ALogP 1.12, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIKey: YCYDXOVJXVALHY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuring turbidity preincubated for 30 mins followed by lowering pH from 7.2 to 4.4 measured after 72 hrs by microplate spectrophotometric method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.99, ALogP 5.38, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(O)c(C(C)C)c2c1
InChIKey: OLCFWQNMCDUEMF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 260.29, ALogP 3.38, HBA 3, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)c2c1C
InChIKey: HLFGYAZPYDYTFN-WKILWMFISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of [3H]DPCPX to human A1 receptor (hA1) using competition binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.44, ALogP 3.96, HBA 4, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): CC1(C)CCC(C)(C)c2cc([C@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AYAJZQYENGWICE-HSZRJFAPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 388.51, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](C)c3ccccc3)c-2c1C
InChIKey: UEHRRIBODAEUFE-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of [3H]DPCPX to human A1 receptor (hA1) using competition binding assay
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.45, ALogP 5.37, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: OYVFJKVYVDYPFV-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.62, ALogP 6.81, HBA 3, HBD 0, PSA 7.12, QED 0.32
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4cnccc34)nc21
InChIKey: LUYCFGBPBPYQHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y188L reverse transcriptase
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): NC(=O)c1cccc(N)c1
InChIKey: GSCPDZHWVNUUFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 136.15, ALogP 0.37, HBA 2, HBD 2, PSA 69.11, QED 0.55