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 hERG (unknown origin)
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCNC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4084988
- Molecule type: Small molecule
- Molecular weight: 439.08
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.94
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(C3CCCNC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4082422
- Molecule type: Small molecule
- Molecular weight: 353.25
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.94
- LogP: 3.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human RBC after 72 hrs by parasite lactate dehydrogenase assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Clc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCCC3)c(Cl)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2170043
- Molecule type: Small molecule
- Molecular weight: 496.87
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 7.99
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: COc1ccc2nccc(NC(c3cccc(Cl)c3)c3ccc(CN4CCCC4)c(F)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2170023
- Molecule type: Small molecule
- Molecular weight: 476
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 6.83
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human D4.4 receptor expressed in CHOK1 cells assessed as stimulation of [35S]GTP-gammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL240773
- Preferred name: QUINPIROLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 219.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 2
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(Cc2cn3ccccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL212631
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 33.01
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE2 by FRET based peptide cleavage assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCO)cc1
- Properties:
- ChEMBL ID: CHEMBL401587
- Molecule type: Small molecule
- Molecular weight: 468.99
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.87
- LogP: 4.08
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL402330
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 86.4
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Panc02
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(F)cccc1NC(=O)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
- Properties:
- ChEMBL ID: CHEMBL5088269
- Molecule type: Unknown
- Molecular weight: 362.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: COn1ccc2c(c1=O)[C@H]1[C@@H](C[C@H](C)C[C@@H]1C)[C@H](C)O2
- Properties:
- ChEMBL ID: CHEMBL4572511
- Molecule type: Unknown
- Molecular weight: 277.36
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 2.45
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR7 expressed in HEK cells at 180 uM after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4174734
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 120.33
- LogP: 3.55
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## 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: CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCN
- Properties:
- ChEMBL ID: CHEMBL4159198
- Molecule type: Small molecule
- Molecular weight: 341.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.05
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL77699
- Molecule type: Small molecule
- Molecular weight: 414.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.51
- LogP: 2.13
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL27508
- Molecule type: Small molecule
- Molecular weight: 412.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.28
- LogP: 2.9
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluormone VDR red from human full-length VDR after 4 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.42; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCS(=O)(=O)c3ccccc3)c(C)c2)cn1CC
- Properties:
- ChEMBL ID: CHEMBL4290851
- Molecule type: Small molecule
- Molecular weight: 567.8
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.64
- LogP: 5.8
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: inhibition of LPS-induced TNF-alpha production in mouse MMGT12 cells at 1e-5 M to 1e-7 M concentration; No effect
- Assay organism: Mus musculus
- Assay cell type: MMGT12
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCCCCCCO)O2
- Properties:
- ChEMBL ID: CHEMBL186485
- Molecule type: Small molecule
- Molecular weight: 362.55
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 5.9
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.51

## 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: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL47
- Preferred name: ALPHA-TOCOPHEROL
- Molecule type: Small molecule
- Molecular weight: 430.72
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 8.84
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytochrome c release in HL60 cells by immunoblotting at 1 uM
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OCC4(c5ccc(Cl)cc5)CC(=C)C(=O)O4)nn3C)cc2c1
- Properties:
- ChEMBL ID: CHEMBL436946
- Molecule type: Small molecule
- Molecular weight: 713.01
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.65
- LogP: 5.07
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.11

## 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: C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OCC4(c5ccc(-c6ccccc6)cc5)CC(=C)C(=O)O4)nn3C)cc2c1
- Properties:
- ChEMBL ID: CHEMBL434931
- Molecule type: Small molecule
- Molecular weight: 754.66
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.65
- LogP: 6.09
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against 0.1 MOI human cytomegalovirus AD169 infected in human HFF assessed as inhibition of immediate early phase P86 protein expression after 24 hrs by Western blot analysis
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL127498
- Molecule type: Small molecule
- Molecular weight: 405.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.69
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL123292
- Preferred name: CYCLOHEXIMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 281.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 1.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase Nek1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(C(CN)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3672330
- Molecule type: Small molecule
- Molecular weight: 392.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.11
- LogP: 5.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.1; units nM; pChEMBL 8.39; comment 287552

## Query Molecule B
- Canonical SMILES: COc1cc(C)c2[nH]c(=O)c3sc(F)cc3c2c1-c1ccc([C@@H](C)CN)cc1
- Properties:
- ChEMBL ID: CHEMBL3672379
- Molecule type: Small molecule
- Molecular weight: 396.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.11
- LogP: 4.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on total Akt protein expression in mouse C2C12 cells at 20 uM incubated for 15 mins in presence of insulin by SDS-PAGE analysis
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CCN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL5410633
- Molecular weight: 441.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 4.76
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## 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=C(O)CN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL5428185
- Molecular weight: 427.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 4.37
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Z138 cells assessed as reduction in cell viability incubated for 48 hrs by cell titer-glo assay
- Assay organism: Homo sapiens
- Assay cell type: Z-138
- Target name: Z-138
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCNCc1ccccn1)CCNCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4575344
- Molecule type: Unknown
- Molecular weight: 299.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 1.29
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4850; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc3ccccc3c2)nc1
- Properties:
- ChEMBL ID: CHEMBL4525323
- Molecule type: Unknown
- Molecular weight: 425.58
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 4.01
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against phosphodiesterase 4 (PDE4) in cytosol of human neutrophils
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(C(C)(C)C)C(=O)C3CCCCC23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL314394
- Molecule type: Small molecule
- Molecular weight: 344.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.13
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.59; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)c2c1OC(C)(C)C2
- Properties:
- ChEMBL ID: CHEMBL84556
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.13
- LogP: 5.26
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of EGFR in BALB/c nude mouse xenografted with human NCI-H1975 cells harboring EGFR L858R/T790M mutant assessed as decrease in phosphorylated-EGFR level at 15 to 30 mg/kg, po for 18 days by western blot analysis
- Assay organism: Mus musculus
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4ccn(C)c4c3)n2)c(OC)cc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5270334
- Molecular weight: 591.51
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 99.58
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3)CCC4)n2)c(OC)cc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5269747
- Molecular weight: 578.52
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 94.65
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1