jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK2 (unknown origin) incubated for 1 hrs
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL2216824
- Molecule type: Small molecule
- Molecular weight: 507.6
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.14
- LogP: 4.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18.7; units nM; pChEMBL 7.73

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3393607
- Molecule type: Small molecule
- Molecular weight: 493.57
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.14
- LogP: 4.59
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 27499.8; units nM; pChEMBL 4.56; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL374478
- Preferred name: RIFAMPIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 822.95
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 220.15
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Reovirus sp.
- Target type: ORGANISM
- Target organism: Reovirus sp.

## Reference Molecule A
- Canonical SMILES: O=c1ccc2ccc(O)c(CN3CCc4ccccc4C3)c2o1
- Properties:
- ChEMBL ID: CHEMBL406452
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.68
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCOc1ccc2c(C)cc(=O)oc2c1CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL259318
- Molecule type: Small molecule
- Molecular weight: 315.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COLO-678 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: COLO-678
- Target name: COLO-678
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex using [3H]-8-OH-DPAT
- Assay tissue: Cerebral cortex
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1OCCN1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4OCC)CC3)c(=O)c2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL300094
- Molecule type: Small molecule
- Molecular weight: 681.32
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 75.54
- LogP: 5.67
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.22; units nM; pChEMBL 9.66

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL47792
- Molecule type: Small molecule
- Molecular weight: 625.21
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 87.29
- LogP: 5.01
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: NC(Cn1ccc(=O)c(O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL251433
- Preferred name: MIMOSINE
- Molecule type: Small molecule
- Molecular weight: 198.18
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.55
- LogP: -1.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: ON=C1CCN(CCCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL251663
- Molecule type: Small molecule
- Molecular weight: 232.33
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF-7 cells expressing wild type p53 assessed increase in number of Annexin-V stained cells at 6 to 12 uM incubated for 24 hrs by AnnexinV-FITC and PI staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: S=C=NCC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5072931
- Molecule type: Unknown
- Molecular weight: 207.34
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5081091
- Molecule type: Unknown
- Molecular weight: 278.42
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Acetyl-CoA carboxylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@@H]3C)cc2cn[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3629720
- Molecule type: Small molecule
- Molecular weight: 426.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.53
- LogP: 4.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc2cn[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3629704
- Molecule type: Small molecule
- Molecular weight: 384.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.53
- LogP: 3.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversible competitive inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC[n+]1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3276432
- Molecule type: Small molecule
- Molecular weight: 246.1
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.18
- LogP: -2.46
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC(=O)OCC[n+]1c2ccccc2cc2ccccc21.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3276431
- Molecule type: Small molecule
- Molecular weight: 346.22
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.18
- LogP: -0.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Scintillation Proximity Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.To a 96 wells MTP containing 10 ul of the test compound of Formula (I) (solubilized in 10% DMSO; to yield a concentration of 100, 25, 5, 1.25, 0.31, 0.08, 0.02, 0, 0 and 0 uM of the test compound), the following assay components are added: 1) 10 ul of lipid micelles 2) 20ul of Kinase buffer ([33P]-gamma-ATP 162uM/300 nCi, MgCl2 2.5mM, DTT 2.5mM, Na3VO4 25uM in Hepes.
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
- Properties:
- ChEMBL ID: CHEMBL3695325
- Molecule type: Small molecule
- Molecular weight: 440.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 120.26
- LogP: 2.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1; comment 272662

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(Nc2nc3ncccc3nc2NS(=O)(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL3695328
- Molecule type: Small molecule
- Molecular weight: 437.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.33
- LogP: 3.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NS5A in HCV genotype 3a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
- Assay organism: Hepatitis C virus subtype 3a
- Target name: Nonstructural protein 5A
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4473049
- Molecule type: Unknown
- Molecular weight: 768.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.64
- LogP: 6.92
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.05; units nM; pChEMBL 10.33

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)sc2-3)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4574210
- Molecule type: Unknown
- Molecular weight: 772.93
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 183.87
- LogP: 6.18
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 10.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inhibition constant was determined after preincubating the enzyme and inhibitor
- Assay organism: Sus scrofa
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1689155
- Molecule type: Small molecule
- Molecular weight: 274.36
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: 0.34
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11760; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: CC(C)CC(N)C(O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL134414
- Molecule type: Small molecule
- Molecular weight: 375.42
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 179.05
- LogP: -1.09
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MV4-11 cells harboring FLT3 ITD mutant assessed as increase in caspase 3/7 activity at 0.18 uM incubated for 24 hrs by caspase glo 3/7 assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4471700
- Molecule type: Unknown
- Molecular weight: 360.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4453966
- Molecule type: Unknown
- Molecular weight: 394.95
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 5.55
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: C-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL378658
- Molecule type: Small molecule
- Molecular weight: 447.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.37
- LogP: 4.23
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1477; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL212674
- Molecule type: Small molecule
- Molecular weight: 437.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.51
- LogP: 3.83
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.23