lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)cc1
InChIKey: WVYZESHCWKLDBS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B assessed as inhibition of histone H3 phosphorylation by ELISA based cellular mechanistic assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)cc1
InChIKey: QWJHWNIFEWOQTF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B assessed as inhibition of histone H3 phosphorylation by ELISA based cellular mechanistic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: OIROWBUFUBBAGU-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor by radioligand displacement assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 516.55, ALogP 4.08, HBA 5, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: MGAXZCWZAYCFBR-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor by radioligand displacement assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 534.54, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
InChIKey: MHPRNHAIPCKPIR-ZHACJKMWSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.31, ALogP 3.1, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: YOTLFZMKUGEPLL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.38, ALogP 3.07, HBA 7, HBD 1, PSA 90, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(Cl)cc1
InChIKey: GXEILWZMBSGTIK-XYLBCIRHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 5880 nM (pChEMBL 5.230999946594238)
Descriptors: MW 505.05, ALogP 5.43, HBA 3, HBD 1, PSA 43.78, QED 0.61
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: FBMLUXABXAEURE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor by radioligand displacement assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 552.53, ALogP 4.36, HBA 5, HBD 2, PSA 103.78, QED 0.27
Compound (SMILES): O=c1[nH]c(/C=C/c2ccc(Br)cc2)nc2ccccc12
InChIKey: UDWJYEMKNGMDSS-JXMROGBWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: UYFZFNBZWUNCQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 533.59, ALogP 6.32, HBA 6, HBD 4, PSA 129.72, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: DGDQMZKPMBIFOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 547.62, ALogP 6.63, HBA 6, HBD 4, PSA 129.72, QED 0.19
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cc1
InChIKey: JIFZZVZROIFPKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.65, ALogP 6.64, HBA 7, HBD 3, PSA 118.86, QED 0.22
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2Cl)CC1
InChIKey: UPEXLJSFWIFHBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.04, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: YAYGKNVDBLFWFW-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.52, ALogP 1.56, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: MWMRJYLEVAWDDL-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant ADAM17 by fluorometric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 471.49, ALogP 0.93, HBA 7, HBD 3, PSA 142.11, QED 0.21
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: WMJKIJLFVOMJDF-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant ADAM17 by fluorometric assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 527.6, ALogP 2.3, HBA 7, HBD 2, PSA 133.32, QED 0.2
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: QUBPQLLMMSZSGD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 640.79, ALogP 4.61, HBA 9, HBD 2, PSA 125.05, QED 0.38
Compound (SMILES): Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1
InChIKey: IBPVXAOOVUAOKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.56, ALogP 4.2, HBA 7, HBD 1, PSA 68.1, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: XQRUWZMHPKNIDA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to c-Kit by scintillation proximity assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.45, ALogP 3.87, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: BTFCCPKDGZFGPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding affinity to p38beta
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 434.45, ALogP 3.87, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WWMWBLWTLDFTOG-ARFHVFGLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.83, ALogP 1.28, HBA 8, HBD 2, PSA 115.03, QED 0.68
Compound (SMILES): c1ccc(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)nc1
InChIKey: SARUJZSBTHIJFH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 331.46, ALogP 4.99, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccn3)cc2)n1
InChIKey: WVAKRQOMAINQPU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3)cc2)n1
InChIKey: XIDSDIGHYCDNCQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccncc3)cc2)n1
InChIKey: MWYNMVOIARFUJK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C)n3)cc2)n1
InChIKey: VJXWSROEQCKQGJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 347.51, ALogP 5.54, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZSNFEMNRWFDMNU-HOTMZDKISA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase preincubated for 10 mins before 4-methylumbelliferyl-betaD-glucopyranoside addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: MNYPSYJHVXNBMF-CGXZTUQUSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Uncompetitive inhibition of human recombinant mitochondrial thymidine kinase 2 using thymidine as substrate by Lineweaver-Burke plotting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 494.73, ALogP 2.34, HBA 8, HBD 2, PSA 115.03, QED 0.56
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(O)n3)cc2)n1
InChIKey: CQGYWEOGNSVKSP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 349.48, ALogP 4.94, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(N)n3)cc2)n1
InChIKey: CDWIMKPECRQBRI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.49, ALogP 4.82, HBA 3, HBD 2, PSA 67.59, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C#N)n3)cc2)n1
InChIKey: MVQMDJWCPZYYJP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.49, ALogP 5.11, HBA 3, HBD 1, PSA 65.36, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: KYTBMJJCUATLFE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 351.47, ALogP 5.37, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccns3)cc2)n1
InChIKey: GRCKAQPBPSKRBX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: QKNADAQNYDFJFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIKey: FBNCSUZBGQASMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 478.47, ALogP 1.57, HBA 6, HBD 0, PSA 93.22, QED 0.62
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3csnn3)cc2)n1
InChIKey: APZIDMYPKSRDGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.5, ALogP 4.69, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnsc3)cc2)n1
InChIKey: WAJFKFSHTYDHTE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnccn3)cc2)n1
InChIKey: WMYBOXWNDQSHHB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.47, ALogP 4.63, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cccn3)cc2)n1
InChIKey: IHPQVRDFFGMWRN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 322.46, ALogP 4.36, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cncn3)cc2)n1
InChIKey: FUZUDDMIKYZEQI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ccnn3)cc2)n1
InChIKey: KEVUKBLXWDZLED-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: ZQYQKUIFZATHRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.46, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.42
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc21
InChIKey: VNNFGZRIODMCIW-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1nccs1
InChIKey: DTQWVENQVGQFAP-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 298.46, ALogP 4.21, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1csc([C@H](C)C2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: SQDIKQKCDLMHCF-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: CZXWYWSRENNIBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: VWGHJDXVTAUEQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1
InChIKey: UUEDQZRCAVWNIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): N[C@@H](CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(=O)O)C(=O)O
InChIKey: QNZCMPXFRMGKRU-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 225.14, ALogP -0.86, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ncnn3)cc2)n1
InChIKey: GMVHACDFLPWRML-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 324.43, ALogP 3.15, HBA 5, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCCC3)cc2)n1
InChIKey: OMPTWLRWWRWONS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 339.53, ALogP 5.16, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: WMAOMQUWVSXRPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.35, ALogP 3.98, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1
InChIKey: UHPLDFSEISHDBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc21
InChIKey: NRNPLYWFPSCQAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.86, ALogP 3.64, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: HPVUAGMZZRSSHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.4, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1
InChIKey: RJAXVZUSTIFVGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1
InChIKey: YVEWHDHDFNFTCD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: OWMBYQVIMDTSAW-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 307.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: HNKMZOVFZLBOBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Compounds of general formulas 1 and 2 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.45, ALogP 2.77, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: GALCAARNDAQXPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor in HEK293 cells assessed as inhibition of alpha-ME-5-HT-induced cAMP accumulation pretreated for 15 secs before alphaME-5-HT addition by Fura-2AM dye based spectrofluorimetry
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: NQIHLPFBLRKBRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor in HEK293 cells assessed as inhibition of alpha-ME-5-HT-induced cAMP accumulation pretreated for 15 secs before alphaME-5-HT addition by Fura-2AM dye based spectrofluorimetry
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): N[C@@H](CCP(=O)(O)CCCC(=O)O)C(=O)O
InChIKey: UWTAKVXESRYQRN-LURJTMIESA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 253.19, ALogP -0.08, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)/C=C/C(=O)O)C(=O)O
InChIKey: YSSZPJMQTGZZCC-FYTLMZHYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 237.15, ALogP -0.34, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: MCEPAFGIBULHLP-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.59, ALogP 3.57, HBA 4, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: PIHREWZGYZJCNQ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc21
InChIKey: LHYWGVZKOTTYSZ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 337.47, ALogP 3.86, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccnc1OC
InChIKey: AIGMIQVSRPRWAQ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 353.47, ALogP 3.56, HBA 5, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: ABDWUBPDHWDFCV-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.43, ALogP 3.69, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc21)c1nccs1
InChIKey: IBILQKIYEWGQDQ-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 4.35, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: PKONXOYDGGORHO-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to human CXCR4 expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-ZRRKCSAHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(Cl)C(=O)O)C(=O)O
InChIKey: FQUOPRSIELVFTB-AKGZTFGVSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 273.61, ALogP -0.25, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(CC(=O)O)C(=O)O)C(=O)O
InChIKey: PGKLRXONCFHSCZ-GDVGLLTNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 297.2, ALogP -0.77, HBA 5, HBD 5, PSA 175.22, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: WTDWVLJJJOTABN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 3a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.5, ALogP 3.23, HBA 5, HBD 2, PSA 99.85, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: YYRVJJWBIQUZNR-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 328.48, ALogP 4.22, HBA 4, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChIKey: BYFMCKSPFYVMOU-UHFFFAOYSA-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 282.3, ALogP 2.55, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: XSXFFJJDVGJPJE-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: HUZRXZVIBUNCKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): CCC(=O)N(Cc1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: AQTLLNFIIZDSEL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 0.536 nM (pChEMBL 9.270000457763672)
Descriptors: MW 421.59, ALogP 3.12, HBA 3, HBD 3, PSA 85.45, QED 0.43
Compound (SMILES): CCC(=O)/C(=C\c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-MOHJPFBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)/C(=C/c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-HKOYGPOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)N(Cc1cccc(C)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: MZSFZQSYRHNECT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 364.53, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-AIRLBKTGSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Activity of human PNMT E219A mutant assessed as phenylethanolamine methylation
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.45, ALogP -3.26, HBA 11, HBD 4, PSA 185.46, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: JOIKNLCNOLUIEO-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 566.57, ALogP 3.85, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3oc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: ZIBSWHKBQDUZFU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3sc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: HXOBOMSWNSTKJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)sc3C)c2)cc1
InChIKey: HPRCKBOWJYALMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccccc4Cl)oc3C)c2)cc1
InChIKey: CBAMKUWAFADTHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): O=CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: LVAYTHPNGILWPF-KBQPJGBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 299.33, ALogP 0.72, HBA 4, HBD 2, PSA 70, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: UNKSWQVJNKCXOO-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.04, ALogP 4.22, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C(F)(F)F
InChIKey: UCUHPRBZQBMMNA-MVBJNABHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.94, ALogP 4.29, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4cccc(Cl)c4)oc3C)c2)cc1
InChIKey: FONBZQATAUXFLY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(F)cc4)oc3C)c2)cc1
InChIKey: VKTPKSCHNKUPDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 504.51, ALogP 5.76, HBA 6, HBD 1, PSA 102.1, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: ZOPUASBAPJLYBB-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 332.32, ALogP 3.49, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CN1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIKey: VUWKQWOFKSEXGA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 302.76, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C#N)cc4)oc3C)c2)cc1
InChIKey: LDOTVBJQMMQROS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 511.53, ALogP 5.49, HBA 7, HBD 1, PSA 125.89, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)C(=O)Oc4ccc(C)cc4)c3)c(C)o2)cc1
InChIKey: FFHBRHCAYNKEBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 516.55, ALogP 5.63, HBA 7, HBD 1, PSA 111.33, QED 0.29
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C)cc4)oc3C)c2)cc1
InChIKey: QQURUBZIWQUADK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.55, ALogP 5.93, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)c2)cc1
InChIKey: GLBHSLFQNFPRMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 554.52, ALogP 6.64, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: SLAGVDVFVOTFNB-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 1 hr by crystal violet staining
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 531.58, ALogP 2.08, HBA 5, HBD 2, PSA 84.99, QED 0.55
Compound (SMILES): CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChIKey: GQNZGCARKRHPOH-RQIKCTSVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 898.05, ALogP 3.91, HBA 18, HBD 1, PSA 218.19, QED 0.15
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIKey: FFXAXBWNIHNCFR-AWNIVKPZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.22, ALogP 0.67, HBA 7, HBD 2, PSA 137.85, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: HTXMSBSZASVVFP-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 1 hr by crystal violet staining
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 566.02, ALogP 2.74, HBA 5, HBD 2, PSA 84.99, QED 0.51