jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Ephrin type-A receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 % Ctrl; relation =; value 78; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mung seed germination assessed as seedling length
- Assay organism: Pisum sativum
- Target name: Pisum sativum
- Target type: ORGANISM
- Target organism: Pisum sativum

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[Se]c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3263304
- Molecule type: Small molecule
- Molecular weight: 293.16
- Heavy atoms: 15
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.2
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## 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: CCOP(=O)(OCC)Sc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3263311
- Molecule type: Small molecule
- Molecular weight: 246.27
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.53
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity Toxoplasma gondii RH infected Swiss albino mouse assessed as parasite deformity in host peritoneal exudate at 0.25 mg, po administered 48 hr post-infection measured after 3 days by light microscopic analysis
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL2261698
- Molecule type: Small molecule
- Molecular weight: 306.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.59
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## 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: CCOC(=O)CSC1=NC(c2ccccc2OC)C(C(=O)OCC)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL2261695
- Molecule type: Small molecule
- Molecular weight: 392.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.22
- LogP: 2.83
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCT-116 cells assessed as modulation of DDX47 mRNA expression at 10 to 500 nM incubated for 6 to 48 hrs by RNA analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cc(OC)cc(OC)c1)OCO3
- Properties:
- ChEMBL ID: CHEMBL5430402
- Molecular weight: 528.52
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.34
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## 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@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
- Properties:
- ChEMBL ID: CHEMBL307794
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to bovine carbonic anhydrase-2 assessed as dissociation constant by SPR method
- Assay organism: Bos taurus
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL21
- Preferred name: SULFANILAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 172.21
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: -0.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5880; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL414
- Preferred name: CARZENIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 201.2
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 97.46
- LogP: 0.03
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Decrease in CYP7A1 gene expression in human HepG2 cells at 25 uM after 18 hrs by RT-PCR
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL240597
- Preferred name: CHENODIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.58
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.66

## 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@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1551
- Preferred name: URSODIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.58
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PKG1 at 10 uM by luciferase assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## 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: O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
- Properties:
- ChEMBL ID: CHEMBL38380
- Preferred name: FASUDIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 291.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in mouse assessed as induction of motor impairment at 30 mg/kg, ip measured at 0.5 hrs post dose by rotarod method
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(CO)NC(=O)/C=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3884786
- Molecule type: Small molecule
- Molecular weight: 253.73
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.24
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.79

## 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: Cc1ccccc1/C=C/C(=O)N[C@H](C)CO
- Properties:
- ChEMBL ID: CHEMBL3884991
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.51
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
- Assay cell type: NIH3T3
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(CCc2ccccc2)c(OC)cc1CCN
- Properties:
- ChEMBL ID: CHEMBL103028
- Molecule type: Small molecule
- Molecular weight: 285.39
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## 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: CC(N)Cc1ccc(CCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL101367
- Molecule type: Small molecule
- Molecular weight: 253.39
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of GST activity in mouse Hepa-1c1c7 cells at 10 ug/ml after 48 hrs by bicinchoninic acid assay
- Assay organism: Mus musculus
- Assay cell type: Hepa-1c1c7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(C[n+]1ccccc1)c1ccc2c(c1)CCCC2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL573423
- Molecule type: Small molecule
- Molecular weight: 332.24
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.95
- LogP: -0.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## 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: c1ccc2c(c1)nc1[nH]c(-c3ccc4c(c3)CCCC4)cn12
- Properties:
- ChEMBL ID: CHEMBL565446
- Molecule type: Small molecule
- Molecular weight: 287.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 33.09
- LogP: 4.36
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity against epimastigotes of Trypanosoma cruzi assessed as inhibition of parasite proliferation
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC(C)=C1CC[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1CCN=C=O
- Properties:
- ChEMBL ID: CHEMBL2419791
- Molecule type: Small molecule
- Molecular weight: 343.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.87
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.35

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=C1CC[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1CCC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2419795
- Molecule type: Small molecule
- Molecular weight: 402.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 5.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: NanoBRET assay (AKT3)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4795065
- Preferred name: Borussertib
- Molecule type: Unknown
- Molecular weight: 596.69
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.88
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5ccc6c(c5)NC(=O)CO6)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4802051
- Preferred name: RL2578
- Molecule type: Unknown
- Molecular weight: 523.59
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.46
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of LIMK1
- Assay organism: Homo sapiens
- Target name: LIM domain kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL4455582
- Preferred name: BAY-693
- Molecule type: Unknown
- Molecular weight: 529.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- 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 % Control; relation =; value 93; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4538591
- Preferred name: BAY-440
- Molecule type: Unknown
- Molecular weight: 574.01
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.17
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CSF1R in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: Melphalan-resistant RPMI-8226 cell
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL261849
- Preferred name: GW632580X
- Molecule type: Small molecule
- Molecular weight: 366.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 2.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to hairpin duplex DNA (unknown origin) by SPR method
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCNc1cc2nc(/C=C3\C(=O)Nc4cc(N5CCN(C)CC5)c(F)cc43)[nH]c(=O)c2cc1F
- Properties:
- ChEMBL ID: CHEMBL4204581
- Molecule type: Small molecule
- Molecular weight: 509.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.6
- LogP: 2.42
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc3c(cc2F)/C(=C/c2nc4cc(NCCN5CCCCC5)c(F)cc4c(=O)[nH]2)C(=O)N3)CC1
- Properties:
- ChEMBL ID: CHEMBL4212852
- Molecule type: Small molecule
- Molecular weight: 549.63
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.6
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.8