lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O
InChIKey: ZZFYPMWQKLOJIR-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.52, ALogP 3.46, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc1
InChIKey: PFUFYTLQYUUPMX-GFCCVEGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 407.45, ALogP 1.8, HBA 7, HBD 3, PSA 117.2, QED 0.51
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O
InChIKey: MGPQYGIRNDXSAA-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 445.42, ALogP 2.81, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: KZZUIFPIPUBRFP-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 479.56, ALogP 2.37, HBA 8, HBD 3, PSA 126.43, QED 0.37
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cccc(COc2nn3c(C4CC4)nnc3c3ccccc23)n1
InChIKey: OBPPXGLDCMXNDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 331.38, ALogP 3.44, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): c1ccc(COc2nn3c(C4CC4)nnc3c3ccccc23)nc1
InChIKey: DZPQKPSHACGLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 317.35, ALogP 3.13, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCCCC3)CC2)cc(Br)c2ccccc12
InChIKey: QUJXZUAZZBHKQA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: VTUWUYTVHRWRGM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.24, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(N(C)C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: WJBOEJSDTQYWJJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.26, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: APCYYZKHCZUJGB-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 451.5, ALogP 1.59, HBA 8, HBD 3, PSA 126.43, QED 0.43
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)cc1
InChIKey: ZPSBXQBYCQOCEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.42, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Cc1cccc2c1c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: YBDWNOIXXLVZJU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCCC(c3ccccc3)c3ccccc3)c21
InChIKey: BLNORRZQXAGKJT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.57, ALogP 6.63, HBA 3, HBD 2, PSA 45.15, QED 0.33
Compound (SMILES): CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21
InChIKey: FKHYYOUFMJBLAF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 311.49, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
InChIKey: LJBBMCNHIUJBDU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccco4)nn23)cc1
InChIKey: YXMJFMIXRKCUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccs4)nn23)cc1
InChIKey: IKQBVJXRVSTRPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1(=O)=O
InChIKey: WIOHNTSOYPKJIX-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 460.34, ALogP 2.88, HBA 6, HBD 3, PSA 107.97, QED 0.47
Compound (SMILES): CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): COc1ccc2c(c1)NCCN([C@@H](C(=O)NO)C(C)C)S2(=O)=O
InChIKey: OQWWHTLOLOTDPO-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.41, ALogP 0.64, HBA 6, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): O=C(CN1CCNc2ccccc2S1(=O)=O)NO
InChIKey: WSGAVYSGAQDOGU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 271.3, ALogP -0.39, HBA 5, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: VJMXGRAYTDRKAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VZYMGVKXGSEFDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.8, ALogP 3.06, HBA 4, HBD 0, PSA 80.52, QED 0.57
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: HTAGYDAMQNRLDD-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 551.62, ALogP 2.31, HBA 10, HBD 3, PSA 152.73, QED 0.2
Compound (SMILES): CC(=O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: SWPRXXOOLHFIKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.72, ALogP 4.63, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: QZDWWRKBDPYMIP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccc(N(C)C)cc1)c1ccccc1
InChIKey: ARQJRBOKOVYIDP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.68, ALogP 6.65, HBA 3, HBD 3, PSA 56.4, QED 0.31
Compound (SMILES): COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: FEFNNGHDRQMMNY-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 537.59, ALogP 1.92, HBA 10, HBD 3, PSA 152.73, QED 0.22
Compound (SMILES): COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CEEIIGPEJDLELP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): NC1=NC([C@]2(N)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: UPCDLAYRPHHNOB-DQSJYHHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Delta Opioid receptor in Guinea pig brain membranes
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 734.9, ALogP 2.13, HBA 12, HBD 6, PSA 182.62, QED 0.27
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: JDNRAJORTMVTCX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 493.45, ALogP 5.93, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: PWLAEHXFQCNKSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: YGLAUESDHXXPSW-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 523.56, ALogP 1.53, HBA 10, HBD 3, PSA 152.73, QED 0.24
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1
InChIKey: DHZBEENLJMYSHQ-OBDNUKKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SNSQMJFLZPJQFY-KHKYQDNNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 645.82, ALogP 3.82, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): Cc1cccc(Cl)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: FQPGLEJBVZRHEH-WKDJKUHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 666.24, ALogP 4.17, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1c(F)cccc1F
InChIKey: WTLQAIXBBCWLQT-JXCVSLFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 653.75, ALogP 3.48, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12
InChIKey: UWMANVFYGMUYDW-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1cc(I)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c1OC
InChIKey: RLMCMXONOFRGMR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 520.41, ALogP 4.62, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): Cc1nc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)sc1C
InChIKey: RNWFVTPNHGOAMY-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 454.57, ALogP 2.29, HBA 8, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Binding affinity for rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: KFHMLBXBRCITHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: BOSOVNGIOQDIAC-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCCC2)cc(Br)c2ccccc12
InChIKey: JVVXYJOBIBKLSD-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCC2)cc(Br)c2ccccc12
InChIKey: KRQFTVXGLAIKHZ-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CN(C)Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: QUZHRQSFJYFDCO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.38, ALogP 2.31, HBA 7, HBD 0, PSA 68.44, QED 0.56
Compound (SMILES): c1ccc(COc2nn3c(C4CCC4)nnc3c3ccccc23)nc1
InChIKey: IDTSXEWVFBEMPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.38, ALogP 3.52, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ATCGGRVKBBGEQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: YCQFFXDKKZNVEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): Cc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: LHGRZBUIYQSMLQ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 10%DMSO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.05, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12
InChIKey: UWMANVFYGMUYDW-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCC3)C2)cc(Br)c2ccccc12
InChIKey: JBWREVQKLWMQCO-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: UBVYCNOXGQYSRQ-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.35, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: QFXMHNZCUIIRHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of PLC gamma-derived substrate in Epidermal growth factor receptor stimulated A431 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): c1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: IFBAGWIMPPBASO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.4, ALogP 4.52, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KFBKCZIAECRELC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.2, ALogP 4.18, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCCc4ccccn4)nn23)cc1
InChIKey: RTHSDLLYNWWMSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.41, ALogP 3.96, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccco1)c1ccccc1
InChIKey: IRJXFWXQMUTBKI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 419.57, ALogP 6.18, HBA 3, HBD 3, PSA 66.3, QED 0.39
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncn4)nn23)cc1
InChIKey: HOQUSTXYXSUJDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): Cn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: STTILKKNKXMNIF-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 10%DMSO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.9, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): CC(C)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: HYDPSWCXRCQOAC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.77, ALogP 5.55, HBA 1, HBD 0, PSA 4.93, QED 0.58
Compound (SMILES): CC(=O)c1cccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)c1
InChIKey: NUWDDLFERGKQRG-JXMROGBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.56, ALogP 4.09, HBA 6, HBD 1, PSA 92.78, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
InChIKey: YTBUMNNIZGPKLZ-IZZDOVSWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 512.55, ALogP 3.89, HBA 6, HBD 1, PSA 84.94, QED 0.23
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1
InChIKey: ABIRJSXDDHUMAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.77, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnn4)nn23)cc1
InChIKey: RUOVJURXWIHZPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncc4)nn23)cc1
InChIKey: RGDHMJMNRYQXCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)c1
InChIKey: IAMMMQJIUFFPMO-JXMROGBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 512.55, ALogP 3.89, HBA 6, HBD 1, PSA 84.94, QED 0.23
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
InChIKey: GJWDRNPPBDVMAH-KPKJPENVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 525.59, ALogP 3.95, HBA 6, HBD 1, PSA 78.95, QED 0.22
Compound (SMILES): C=Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: VXDPUKHUSNJVCJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 303.32, ALogP 2.89, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CC(C)(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: CFYASTOPBBPUEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 3.55, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): CC(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: DSTVUBPAEXKNMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 319.37, ALogP 3.37, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: VILUTCCMDDBKAG-DLOTVTLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 617.81, ALogP 3.99, HBA 7, HBD 4, PSA 111.13, QED 0.26
Compound (SMILES): COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIKey: DYORENMOYLYMBP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.63, ALogP 6.59, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: OMZWEMXAKFVJGS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.78, ALogP 3.4, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: ODVAMUDYBBPTAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.17, ALogP 3.54, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): CN(C)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: SPLFGEFBTYQRPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.78, ALogP 4.48, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: RMFRINBLHMRFLI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.41, ALogP 4.4, HBA 6, HBD 0, PSA 76.1, QED 0.46
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SNSQMJFLZPJQFY-APCVTMOQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 645.82, ALogP 3.82, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: DVMNWHOQQSLWLE-KEHXXDLJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 631.8, ALogP 3.51, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Oc1[nH]c(Nc2ccc(F)c(Cl)c2)nc2ncnc1-2
InChIKey: QCVDQVZWWDKIKH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.66, ALogP 2.55, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: WATKEYSVNBHFPF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 499.49, ALogP 6.45, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: UBVYCNOXGQYSRQ-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 439.35, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: AAZYXOJZFFSUBA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: MKXXQHSAJJMCBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CN(C)c1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: VUFZZYOKJHFSAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): COc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: FWZBUGMDRBQDHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): N[C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6C4(CCN5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: QJMWONLUUGZNIQ-DQSJYHHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Delta Opioid receptor in Guinea pig brain membranes
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 735.88, ALogP 1.89, HBA 11, HBD 6, PSA 173.34, QED 0.26
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-ZHOVQHOQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Oc1[nH]c(Nc2cccc(Cl)c2)nc2ncnc1-2
InChIKey: GZSSIAWYAPMXAK-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 261.67, ALogP 2.41, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: TWTYLCVLKNHZDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): O=S(=O)(NCCCCCCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: ANHJFDNMPMIHKX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig ileum LMMP homogenates
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.59, ALogP 5.2, HBA 3, HBD 2, PSA 74.85, QED 0.38
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCNCC4)nn23)cc1
InChIKey: BPPPQWRMTWGDJW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CCCCc1c(C(CCCC)C(=O)c2ccccc2)oc(=O)c(CCCC)c1O
InChIKey: OBGCNPMVHGQBTE-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00772
Assay: Inhibitory activity against porcine pancreatic elastase (PP elastase) expressed as inhibitory constant
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 398.54, ALogP 6.19, HBA 4, HBD 1, PSA 67.51, QED 0.43
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3C4CCCC3CCC4)C2)cc(Br)c2ccccc12
InChIKey: SWEOLYDPFYCLRX-RNBBLLSTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.44, ALogP 5.38, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCCCC3)C2)cc(Br)c2ccccc12
InChIKey: CJONMKUBCIENBK-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: ZLMXJIGMRPRGMM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.37, ALogP 3.2, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-LJFRYMOQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3C4CCCC3CCC4)C2)cc(Br)c2ccccc12
InChIKey: SWEOLYDPFYCLRX-NTFGGDPESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 471.44, ALogP 5.38, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCCCC3)C2)cc(Br)c2ccccc12
InChIKey: CJONMKUBCIENBK-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: SINHNCOFBIYLPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for ability to inhibit autophosphorylation of the Epidermal growth factor receptor in human epidermoid carcinoma cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 331.18, ALogP 2.97, HBA 6, HBD 2, PSA 75.62, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1
InChIKey: KRDSLYOCDNHTQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: UWXAQZGCSSYTJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 356.39, ALogP 3.26, HBA 7, HBD 0, PSA 70.13, QED 0.49
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIKey: IGNXHSPBUUSUHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc2c(ccn2-c2ccc(F)cc2)c1
InChIKey: LKTSQUIZGWIGAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.35, ALogP 5.07, HBA 1, HBD 0, PSA 4.93, QED 0.58
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cnccn4)nn23)cc1
InChIKey: OLKUNPKISSHQBO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): O=C(O)CP(=O)(O)O
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 140.03, ALogP -0.75, HBA 2, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): Cc1noc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: OIGRVBGGQVHPRF-SBZNDKMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 636.77, ALogP 2.81, HBA 9, HBD 4, PSA 154.23, QED 0.26
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCCC4CC2)cc1
InChIKey: XXVQXGKSBMSCHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.48, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCCC4)cc1
InChIKey: FWKHOJIWABTESL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.44, ALogP 4.03, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XGISVNPAZQTTIQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human CDK2/cyclin A using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.38, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): CNc1ccc2c(Nc3cccc(Br)c3)ncnc2n1
InChIKey: WMBRHVWLKLLTEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4cc(N)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: KTAUCQCZXBJXPD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 1%DMSO
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 370.41, ALogP 2.82, HBA 5, HBD 2, PSA 82.05, QED 0.42
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: VVLJRAHYERPXFH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 1%DMSO
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.84, ALogP 3.89, HBA 4, HBD 1, PSA 56.03, QED 0.53
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DWLMLPCWSGBXMZ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 10%DMSO.
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 355.4, ALogP 3.24, HBA 4, HBD 1, PSA 56.03, QED 0.56
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-OAHLLOKOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86