lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(Nc2cc(Cl)c(O)c(Cl)c2)=C(c2ccc(Cl)cc2)C1=O
InChIKey: WKXYCFKOVOUTSC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.64, ALogP 4.17, HBA 4, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(C(=O)O)c1
InChIKey: JJUNZYVUGWVURX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.29, ALogP 1.77, HBA 6, HBD 3, PSA 138.64, QED 0.42
Compound (SMILES): Fc1ccc(C(OCC=C2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: KYJSNZTVIGEASQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.55, ALogP 6.82, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCCCSc1nc(O)c(C)c(Cc2c(F)cccc2F)n1
InChIKey: HPMGTCOCPHDRDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.4, ALogP 4.25, HBA 4, HBD 1, PSA 46.01, QED 0.49
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCCC)c3ccccc3)c2)C[C@H]1C
InChIKey: PYRIRIZREDWKPG-SZZWIKJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 511.71, ALogP 6.51, HBA 4, HBD 1, PSA 47.02, QED 0.32
Compound (SMILES): COc1ccccc1C1=C(N2CCc3ccccc32)C(=O)NC1=O
InChIKey: BRAUILVAENFWMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Glycogen synthase kinase-3 alpha
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 320.35, ALogP 2.13, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: IGCCKDSIYZVXOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.74, ALogP 2.43, HBA 6, HBD 3, PSA 138.64, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: QWDGTUJNIPWNGT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.74, ALogP 2.43, HBA 6, HBD 3, PSA 138.64, QED 0.41
Compound (SMILES): CC1(C)C=Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: MMLSXRYBGYGQEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.28, ALogP 4.18, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CSc1ccc(NC2=C(c3cccc(Cl)c3)C(=O)NC2=O)cc1
InChIKey: RTDKCTPKXLRSLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CN1C(=O)C(Nc2ccc(Cl)c(C(=O)O)c2)=C(c2ccc(Cl)cc2)C1=O
InChIKey: BDNWHNUISAMQPI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.21, ALogP 3.51, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LZYOXMAOTOVVEZ-XCSCDVJHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 854.86, ALogP -3.7, HBA 12, HBD 11, PSA 387.86, QED 0.03
Compound (SMILES): COc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1
InChIKey: GNUSRHBKQSQSGA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 338.32, ALogP 1.87, HBA 5, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): COCOC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: HXKRMSOKTIQJRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.28, ALogP 4.13, HBA 6, HBD 2, PSA 96.27, QED 0.34
Compound (SMILES): CCCCN(C)C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JZVZPLSEZWZCNP-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.62, ALogP 2.78, HBA 5, HBD 4, PSA 128.38, QED 0.15
Compound (SMILES): C[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)[C@H]1C
InChIKey: PDXCFTVMFXAKMC-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CC1=C(C)C(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: IJUMJWCKSDCFGS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 322.33, ALogP 4.96, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CN1C(=O)C(Nc2ccccc2)=C(c2ccccc2)C1=O
InChIKey: VHMAXOKYWIMGCU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor)
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.31, ALogP 2.51, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: RVADQIMLVWRSCG-PUABCZFRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 760.89, ALogP -1.8, HBA 10, HBD 9, PSA 292.45, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)O)[C@@H](C)O
InChIKey: PPBWJQKFDZLYQS-XWFHMPNSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 813.8, ALogP -2.07, HBA 11, HBD 10, PSA 333.19, QED 0.06
Compound (SMILES): COc1ccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)cc1
InChIKey: ANHNZYQVWLXJET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Glycogen synthase kinase-3 alpha
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1
InChIKey: YCZJWFJXVYDVJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 298.73, ALogP 2.82, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(C(=O)O)c1
InChIKey: VUGVTCFJRKTFSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.74, ALogP 2.52, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OHHKPQVUUXXVGV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 515.11, ALogP 4.94, HBA 6, HBD 0, PSA 30.26, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1
InChIKey: RSOMSYHDLLNJGQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.73, ALogP 2.53, HBA 4, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1
InChIKey: VSXACAOVGDEFLS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 333.17, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CN1C2CCC1CC(CCOC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: GCAHRQVSTZKWEH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 369.94, ALogP 5.71, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: RJEDXWKHDGAPOQ-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.66, ALogP 3.31, HBA 5, HBD 4, PSA 128.38, QED 0.15
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1
InChIKey: JZNQVKNWCJMHKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.28, ALogP 2.07, HBA 5, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(N5CCN(Cc6ccccc6)CC5)cccc34)CC2)cc1
InChIKey: GYWHDZIJHYATFG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 501.08, ALogP 4.63, HBA 6, HBD 0, PSA 30.26, QED 0.38
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(O)c1
InChIKey: NZWOOXILJLNOHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.28, ALogP 1.87, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)c(C)nn12
InChIKey: RZAVUFOOSFLHIY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 364.88, ALogP 3.6, HBA 4, HBD 0, PSA 23.78, QED 0.66
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta-2 adrenergic receptor (unknown origin) at 1 to 10000 nM
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccc(Br)cc3)ccc2c1O
InChIKey: SWTMBXHEWHOJEQ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.19, ALogP 3.98, HBA 4, HBD 2, PSA 79.65, QED 0.72
Compound (SMILES): Cc1c(O)nc(SC2CCCCC2)nc1Cc1c(F)cccc1F
InChIKey: NZDLBBJYDRLQCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.43, ALogP 4.78, HBA 4, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: LJOCIHRQARKISZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 584.1, ALogP 6.32, HBA 9, HBD 2, PSA 106.1, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
InChIKey: PYTBGGBGRRJDNT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.69, ALogP 5.35, HBA 10, HBD 2, PSA 114.69, QED 0.25
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#Cc2ccccc2)c1
InChIKey: FVKMUNYZQFUOQQ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.38, ALogP 2.95, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccc(F)cc3)c2)C[C@H]1C
InChIKey: QPUIXDWUCDQBIH-DUELTEGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 501.65, ALogP 5.87, HBA 4, HBD 1, PSA 47.02, QED 0.39
Compound (SMILES): N=C(NN)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(O)C2CCCC2)cc1
InChIKey: XXZWYOWYYLLOLZ-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.61, ALogP 2.68, HBA 6, HBD 5, PSA 148.61, QED 0.11
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(-c5ccccc5)cccc34)CC2)cc1
InChIKey: XDYCBVKXSXIDCW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 402.93, ALogP 4.98, HBA 4, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): N=C(NN)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: MDGUUQCANUIXCB-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 493.63, ALogP 2.92, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1
InChIKey: LYKORKBUGRQTBH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 566.11, ALogP 6.19, HBA 9, HBD 2, PSA 106.1, QED 0.21
Compound (SMILES): O=C(OC(CS)C(O)CS)c1csc(C2COc3ccccc3O2)n1
InChIKey: ULZTVJKTSYZRPI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyl transferase I
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.51, ALogP 2.4, HBA 9, HBD 3, PSA 77.88, QED 0.51
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccc(F)cc3)c2)C[C@H]1C
InChIKey: BJPIPSKGIBDMDN-ULPIOCOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 515.67, ALogP 6.26, HBA 4, HBD 1, PSA 47.02, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(C)CC[N+](C)(C)C)OC.[I-]
InChIKey: XCAWUHUWSTZCOL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 544.84, ALogP 6.76, HBA 5, HBD 1, PSA 77.1, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCC[N+](C)(C)C)OC(C)=O.[Br-]
InChIKey: FUEILAZBQJNZJF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 515.8, ALogP 6.63, HBA 5, HBD 1, PSA 73.86, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COC(=O)N(CC[N+](C)(C)C)C(C)=O)OC(C)=O.[I-]
InChIKey: JLGSLDLHWMFPSK-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 557.84, ALogP 6.89, HBA 6, HBD 0, PSA 82.14, QED 0.07
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2nc2scc(-c3ccccc3)n12
InChIKey: NJYNCXKTKQAJHI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Compound was evaluated for NK-2 receptor antagonistic activity in the guinea pig trachea
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.4, ALogP 3.76, HBA 6, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: KYVXVUVUYXERCR-FLVQWASHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 814.83, ALogP -2.52, HBA 11, HBD 11, PSA 347.77, QED 0.05
Compound (SMILES): CCCc1ccccc1-c1nc2c(=O)n(CCC)c(=O)n(CCC)c2[nH]1
InChIKey: IYKFAALPORVMQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.45, ALogP 3.33, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HZKDCDNLUYMXTA-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 855.01, ALogP 4.25, HBA 8, HBD 7, PSA 245.36, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: RNPPUAIVVNTPFD-PUABCZFRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 788.9, ALogP -1.8, HBA 10, HBD 9, PSA 309.52, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC1CCC[N+]1(C)CC)C(C)=O)OC.[I-]
InChIKey: ZDKMGEAVPHLHAU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 612.92, ALogP 7.6, HBA 6, HBD 1, PSA 94.17, QED 0.08
Compound (SMILES): COC(=O)C1=C(C)N(CCN(C)C)c2ccccc2SC1c1cccc([N+](=O)[O-])c1
InChIKey: JTOAMNKQXXGKQO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to calcium channels of guinea pig myocardium
Measurement: Kd = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.53, ALogP 4.26, HBA 7, HBD 0, PSA 75.92, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)N(C)CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QNCFQRIXQDHLMN-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KONMZUWCOVKBMG-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: AUDNGGNJSXQFMO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 310.32, ALogP 4.49, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): CCCn1c2c(c3c(Br)c(OC(=O)NC)ccc31)CC/C2=N/CC
InChIKey: HUDYYTCJRPYVSA-MTJSOVHGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.3, ALogP 4.29, HBA 4, HBD 1, PSA 55.62, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C
InChIKey: XTYCUPSISNRJRG-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 855.01, ALogP 4.16, HBA 8, HBD 8, PSA 240.16, QED 0.06
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)CCCCC1=C(CCCCC(=O)NCCCN(CCCC)CCCC)C(=O)c2c(O)cccc2C1=O
InChIKey: HFCPYXNJURXIQP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 711.04, ALogP 8.01, HBA 7, HBD 3, PSA 119.05, QED 0.07
Compound (SMILES): CCC1(CC)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: HFBYUYLUJPFCHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.35, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): COc1cccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c1
InChIKey: IKLOROWNYFUEKV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(Cl)c1
InChIKey: ZOVCAZRXVNBAFS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 343.73, ALogP 2.73, HBA 5, HBD 2, PSA 101.34, QED 0.5
Compound (SMILES): C=CCN1CCc2c(Cl)ccc3c2C(CCC3)C1
InChIKey: LGHVATVCLRKMSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 261.8, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC12CCCN1c1cc3nc(O)cc(C(F)(F)F)c3cc1CC2
InChIKey: KULRLQMNNXXRGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 322.33, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CC1CC(C)(C)Nc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: SBYAKKSXEUEBBN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 324.35, ALogP 4.26, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): CCN1CCc2c(Cl)ccc3c2C(CCC3)C1
InChIKey: LSNZMJWFCKUFCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 249.78, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS)C(=O)N[C@H](CN[C@@H](CO)C(N)=O)CC(=O)O
InChIKey: KIPIAEWATPHWBT-WQUQOGLJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 862.9, ALogP -3.92, HBA 13, HBD 14, PSA 389.31, QED 0.01
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: WBCJXAXDKSPVKS-OPHJYBJGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 814.79, ALogP -2.81, HBA 11, HBD 11, PSA 364.84, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BFECKAKSTGTSRV-QUQVWLGBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 887.88, ALogP -3.59, HBA 13, HBD 13, PSA 411.09, QED 0.03
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](C)c2nnn[nH]2)C(=O)O)c(F)c1
InChIKey: XPWJYJITPLJYMI-HJPURHCSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for the inhibition of Thymidylate synthase.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 603.62, ALogP 2.08, HBA 10, HBD 5, PSA 199.21, QED 0.15
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)C(=O)O)cc1
InChIKey: DPSPMVODFYBBCW-ZEQRLZLVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 629.63, ALogP 0.55, HBA 10, HBD 6, PSA 236.25, QED 0.1
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1
InChIKey: PIGKKMGHDBPLME-ZEQRLZLVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 637.62, ALogP 2.13, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(O)nc13)C(C)CC(C)(C)N2
InChIKey: VMUAEYMUOWCJPI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.35, ALogP 4.97, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1
InChIKey: CLDZMWNXQSYUGP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.38, ALogP 2.8, HBA 6, HBD 2, PSA 101.34, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: PJPRIFHEPRLDKT-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 840.98, ALogP 3.82, HBA 8, HBD 9, PSA 248.95, QED 0.06
Compound (SMILES): COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CCN(CCCCCCN1CC[C@@]34C=C[C@H](OC)C[C@@H]3Oc3c(OC)ccc(c34)C1)C2
InChIKey: QJEHMTISNSKIMA-DPVYUPSMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 642.84, ALogP 5.67, HBA 8, HBD 1, PSA 72.86, QED 0.26
Compound (SMILES): COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCN1CC[C@@]34C=C[C@H](OC)C[C@@H]3Oc3c(OC)ccc(c34)C1)C2
InChIKey: KDJCGYBGRLMNCE-VXFDGRMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 670.89, ALogP 6.45, HBA 8, HBD 1, PSA 72.86, QED 0.2
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O
InChIKey: IDSINMBICXAPEL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.4, ALogP 2.9, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1
InChIKey: XMKRZXOTGFXMPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIKey: UOPHVMRUNRZBPW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: IIKLKWBSZXNMHK-PCMSFAPTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 741.74, ALogP -2.17, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: CHUAIMZSAJRRFX-ZLXARGDPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 826.84, ALogP -2.42, HBA 11, HBD 10, PSA 338.98, QED 0.06
Compound (SMILES): CN1CCc2ccc(Cl)c3c2[C@@H](CCC3)C1
InChIKey: JMKKCTPTLYGDIG-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 235.76, ALogP 3.25, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)C=C3C
InChIKey: SUOLVBXOGKTSDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.36, ALogP 4.65, HBA 3, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)[C@H]1C
InChIKey: PDXCFTVMFXAKMC-IUCAKERBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 7042 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1
InChIKey: PJFOGIDCQLDLHH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 340.4, ALogP 2.9, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1OC
InChIKey: DKBAGGIUMQKJEB-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.36, ALogP 0.65, HBA 6, HBD 1, PSA 103.93, QED 0.36
Compound (SMILES): CCCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: OZOCEQJJPURLNT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 324.35, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CC1=CC(C)(C)N(C)c2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: FYCXKGHEYHXTOX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 336.36, ALogP 4.19, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): Cc1nn2c(-c3ccccc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JQBYEGVGELAAOI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.96, ALogP 5.29, HBA 4, HBD 0, PSA 23.78, QED 0.45
Compound (SMILES): Cc1nn2c(-c3ccc(F)cc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NSRMSZBPAQTJBS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 434.95, ALogP 5.42, HBA 4, HBD 0, PSA 23.78, QED 0.43
Compound (SMILES): C=C(C)CCl
InChIKey: OHXAOPZTJOUYKM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 90.55, ALogP 1.8, HBA 0, HBD 0, PSA 0, QED 0.34
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)C1(C)C
InChIKey: RJAYIUMTPVLORX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.37, ALogP 5.29, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CC(C)C1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VDLLXEPXPVSVBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.37, ALogP 5.29, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)cc1
InChIKey: PDWYDOXDYRHDSC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 314.73, ALogP 2.53, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: XCZSJKKONDGKDF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 322.33, ALogP 4.16, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of human SIRT6 in human HepG2 cells assessed as decrease in H3K9 acetylation
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1
InChIKey: XQUZETKLGCMJIF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.97, ALogP 4.75, HBA 8, HBD 2, PSA 96.87, QED 0.4
Compound (SMILES): CSc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1
InChIKey: OGZGOMXAESDRGG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CSc1ccc(NC2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)cc1
InChIKey: HKXSAMUAKQJHLQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.38, ALogP 2.8, HBA 6, HBD 2, PSA 101.34, QED 0.37
Compound (SMILES): O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIKey: YWXYYJSYQOXTPL-JGWLITMVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CC1(C)Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: CKHBTRYMEBPKMF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): COc1ccc(C2=C(Nc3ccccc3)C(=O)NC2=O)cc1
InChIKey: WPVGMQYGOHYFNN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 294.31, ALogP 2.17, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1
InChIKey: BUVDAZCGAKIEOI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 325.28, ALogP 1.78, HBA 6, HBD 3, PSA 121.57, QED 0.34
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: ONVZFCHLOZUXRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.18, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(C(=O)O)c1
InChIKey: JETNNLCMZCYIJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.74, ALogP 2.52, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1
InChIKey: LFJRDQBYPYZMLW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 531.66, ALogP 5.53, HBA 9, HBD 2, PSA 106.1, QED 0.24
Compound (SMILES): Fc1ccc(-c2cccc3c(CN4CCN(c5ccc(Cl)cc5)CC4)cnn23)cc1
InChIKey: LAZCWDPLJFPPDI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.92, ALogP 5.12, HBA 4, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: WAMSRMUXQPANBA-UTEDSILMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PELWGACKPBLEMU-YRCZKMHPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 740.86, ALogP 2.26, HBA 7, HBD 9, PSA 236.64, QED 0.06
Compound (SMILES): CN1CCc2c(Cl)ccc3c2[C@@H](CCC3)C1
InChIKey: KELNXILYABMXFF-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 235.76, ALogP 3.25, HBA 1, HBD 0, PSA 3.24, QED 0.67