lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of PSB-12105 from recombinant human adenosine A2B receptor expressed in CHO cell membranes preincubated for 30 mins followed by PSB-12105 addition measured after 20 mins by flow cytometric method
Measurement: IC50 = 0.739 nM (pChEMBL 9.130000114440918)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIKey: OOEIYCDNOQOFJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.88, ALogP 5.05, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]calcitonin from calcitonin receptor in human T47D cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
InChIKey: GHVIMBCFLRTFHI-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 2.9, HBA 5, HBD 3, PSA 78.66, QED 0.63
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HIV-1 reverse transcriptase p66/p51 assessed as inhibition of dTTP incorporation after 15 mins by PAGE
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of PSB-12105 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 60 mins by flow cytometric method
Measurement: IC50 = 0.534 nM (pChEMBL 9.270000457763672)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIKey: OOEIYCDNOQOFJF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using Ser/Thr 6 peptide as substrate preincubated for 60 mins followed by ATP and substrate addition and measured after 45 mins by Z'lyte assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.88, ALogP 5.05, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV 1 reverse transcriptase assessed as incorporation of d4TMP by burst assay using DNA/DNA Primer/Template combination
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV 1 reverse transcriptase assessed as incorporation of d4TMP by burst assay using RNA/DNA Primer/Template combination
Measurement: Kd = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor (unknown origin)
Measurement: Ki = 0.553 nM (pChEMBL 9.260000228881836)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 376.46, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human cloned kappa opioid receptor assessed as inhibition of 50 nM U50488H-stimulated GTPgammaS binding by cell based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of 100 nM loperamide-stimulated GTPgammaS binding by cell based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 44005 nM (pChEMBL 4.360000133514404)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to kappa opioid receptor in guinea pig brain membrane
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to mu opioid receptor in guinea pig brain membrane
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells membrane vesicles assessed inhibition of BCRP- mediated transport of 3[H]-E1S for 1 mins using [3H]-estrone sulfate as substrate by liquid scintillation counter analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 7116.2 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11434.8 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3868.4 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 29540 nM (pChEMBL 4.53000020980835)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 9051.7 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21748.5 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 7245.9 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 14622.4 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7682.8 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: NEDD8-conjugating enzyme Ubc12 (SINGLE PROTEIN), Homo sapiens
UniProt: P61081
Assay: Inhibition of UBE2M neddylation in human AGS cells incubated for 3 days by immunoblot analysis
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: NEDD8/NEDD8-conjugating enzyme Ubc12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61081
Assay: Inhibition of GST-tagged recombinant human UBE2M/His-tagged human NEDD8 interaction by HTRF assay
Measurement: IC50 = 16990 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1270.29
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Target: NEDD8/NEDD8-conjugating enzyme Ubc12 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15843
Assay: Inhibition of GST-tagged recombinant human UBE2M/His-tagged human NEDD8 interaction by HTRF assay
Measurement: IC50 = 16990 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1270.29
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccccc3)[nH]c(=O)c2C#N)c1
InChIKey: KCGDXRXRKTWLTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 302.33, ALogP 3.59, HBA 3, HBD 2, PSA 76.88, QED 0.76
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)cc(-c2ccccc2O)[nH]c1=O
InChIKey: ZPDMQXNFMLCPDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 304.31, ALogP 2.99, HBA 4, HBD 3, PSA 97.11, QED 0.68
Compound (SMILES): CCc1ccc(O)c(-c2cc(-c3cccc(Cl)c3)c(C#N)c(=O)[nH]2)c1
InChIKey: MVKIENHABBALPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 350.81, ALogP 4.5, HBA 3, HBD 2, PSA 76.88, QED 0.73
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN2CCc3cc4c(cc3C2)OCO4)c1OC
InChIKey: RAWDJCRZPSHTRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 491.38, ALogP 3.76, HBA 6, HBD 1, PSA 69.26, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)cc1Br
InChIKey: WQHVJHUPWUFAOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 373.13, ALogP 3.7, HBA 3, HBD 1, PSA 65.88, QED 0.87
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN2CCc3cc4c(cc3C2)OCCO4)c1OC
InChIKey: VYQRRTHTVKWPGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 505.41, ALogP 3.81, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN2CCc3cc4c(cc3C2)OCCCO4)c1OC
InChIKey: WMHHOUPYYPQZNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 519.44, ALogP 4.2, HBA 6, HBD 1, PSA 69.26, QED 0.53
Compound (SMILES): COc1ccc(CCNCCCCNC(=O)c2cc(Br)cc(OC)c2OC)cc1OC
InChIKey: DCDYQGOMVMXRKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 495.41, ALogP 3.83, HBA 6, HBD 2, PSA 78.05, QED 0.41
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccccc1
InChIKey: BSJGRAZXJZXELO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 232.24, ALogP 0.64, HBA 2, HBD 2, PSA 73.8, QED 0.75
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccccc1Cl
InChIKey: YTIXKGOTDFSUFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.69, ALogP 1.29, HBA 2, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccc(Cl)cc1
InChIKey: RLMQUNASFASQQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.69, ALogP 1.29, HBA 2, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccccn1
InChIKey: FHBDNYQWGUDACS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 233.23, ALogP 0.03, HBA 3, HBD 2, PSA 86.69, QED 0.72
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1cccnc1
InChIKey: JQBVHJGBSQUZDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 233.23, ALogP 0.03, HBA 3, HBD 2, PSA 86.69, QED 0.72
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccncc1
InChIKey: CBJCDASMWDBKAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 233.23, ALogP 0.03, HBA 3, HBD 2, PSA 86.69, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2Cl)n1
InChIKey: GFSPITZTVJNUPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 227.69, ALogP 3.44, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1cccc(C#Cc2cccc(Cl)c2)n1
InChIKey: PHMIEAGFDRJBOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 227.69, ALogP 3.44, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1cccc(C#Cc2ccc(Cl)cc2)n1
InChIKey: CCJBYKADMOCSTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 227.69, ALogP 3.44, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1cccc(C#Cc2ccccn2)n1
InChIKey: WVUMTMFBRIPBOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Cc1cccc(C#Cc2cccnc2)n1
InChIKey: KYJSGWVPWUBKGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Cc1cccc(C#Cc2ccncc2)n1
InChIKey: FXCZYSFKYHNDJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ncccc1Cl
InChIKey: UUHFNCYJQAKUCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 267.68, ALogP 0.68, HBA 3, HBD 2, PSA 86.69, QED 0.78
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccncc1Cl
InChIKey: ZBVOYZLUGDNXJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 267.68, ALogP 0.68, HBA 3, HBD 2, PSA 86.69, QED 0.78
Compound (SMILES): Cc1cnccc1NC(=O)/N=C1\NC(=O)CN1C
InChIKey: BZKXRZPNQJFQIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 247.26, ALogP 0.34, HBA 3, HBD 2, PSA 86.69, QED 0.75
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccsc1
InChIKey: HMVUJESUGTZTAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 238.27, ALogP 0.7, HBA 3, HBD 2, PSA 73.8, QED 0.76
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1csc(Cl)c1
InChIKey: WZGJKONTYDNKIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 272.72, ALogP 1.35, HBA 3, HBD 2, PSA 73.8, QED 0.81
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N
InChIKey: VVFRJCXNTHXSOG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.32, ALogP 3.58, HBA 4, HBD 2, PSA 82.93, QED 0.75
Compound (SMILES): Nc1n[nH]c2nc(-c3cc(Br)ccc3O)cc(-c3ccccc3)c12
InChIKey: CZDDKQGCFAHRBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 381.23, ALogP 4.34, HBA 4, HBD 3, PSA 87.82, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: ORBJBHORENRNCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: SGRUPDAVNVZWDX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): COc1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1
InChIKey: QEWGCRFWOZRCSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.34, ALogP 3.48, HBA 4, HBD 1, PSA 75.11, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccncc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: GXUJILPZVBWOIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.31, ALogP 2.87, HBA 4, HBD 1, PSA 78.77, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccccn2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: IGVXYJHPNDGOQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.31, ALogP 2.87, HBA 4, HBD 1, PSA 78.77, QED 0.75
Compound (SMILES): N#Cc1c(-c2cccnc2)c2c([nH]c1=O)-c1ccccc1SC2
InChIKey: HHSLTISAGULVMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 317.37, ALogP 3.58, HBA 4, HBD 1, PSA 69.54, QED 0.74
Compound (SMILES): Clc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1Cl
InChIKey: RTXNVJXREKUAHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.38, ALogP 4.88, HBA 4, HBD 1, PSA 37.39, QED 0.68