jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]dopamine uptake via rat dopamine receptor.
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL290799
- Molecule type: Small molecule
- Molecular weight: 466.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.61
- LogP: 6.28
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.9; units nM; pChEMBL 8.16

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL416409
- Molecule type: Small molecule
- Molecular weight: 471.59
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 7.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MPS1 by caliper method
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2042136
- Molecule type: Small molecule
- Molecular weight: 540.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.47
- LogP: 6.38
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4810; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2042135
- Molecule type: Small molecule
- Molecular weight: 490.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.47
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@@](O)(C#Cc2cccc(-c3cccc(C(N)=O)c3)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4212983
- Molecule type: Small molecule
- Molecular weight: 334.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.63
- LogP: 1.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(N)=O)c4cccnc43)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4206671
- Molecule type: Small molecule
- Molecular weight: 374.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.45
- LogP: 1.07
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of matrix metalloprotease-1 (MMP-1)
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)CC2C(=O)NO)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL538028
- Molecule type: Small molecule
- Molecular weight: 422.89
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 142.27
- LogP: -0.83
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 703; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL328255
- Molecule type: Small molecule
- Molecular weight: 413.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.25
- LogP: 0.84
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of oxytocin induced contraction required for uterine relaxant activity in isolated rat uterus preparation
- Assay organism: Rattus norvegicus
- Assay tissue: Uterus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(OCC(O)CNC(C)C(O)c2ccc(O)cc2)c(C(C)=O)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL557390
- Molecule type: Small molecule
- Molecular weight: 452.94
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 128.12
- LogP: 2.43
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6580; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: COCCc1ccc(OCC(O)CNC(C)C(O)c2ccc(O)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL536042
- Molecule type: Small molecule
- Molecular weight: 411.93
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 91.18
- LogP: 2.45
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box screening based assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2c(c1)B(O)OC2)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2441383
- Molecule type: Small molecule
- Molecular weight: 321.06
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 2.18
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CCC(=O)Nc1ccccc1C(=O)Nc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3431166
- Molecule type: Small molecule
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.09
- LogP: 2.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed up-regulation of p53 protein level at 4 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCc1cn(CCCCCOc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)nn1)N=C[C@@H]1C[C@@H](F)CN1C2=O
- Properties:
- ChEMBL ID: CHEMBL1765700
- Molecule type: Small molecule
- Molecular weight: 685.84
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.3
- LogP: 6.6
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.23

## 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: COc1cc2c(cc1OCc1cn(CCCOc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)nn1)N=C[C@@H]1C[C@@H](F)CN1C2=O
- Properties:
- ChEMBL ID: CHEMBL1765699
- Molecule type: Small molecule
- Molecular weight: 657.79
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.3
- LogP: 5.82
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes measured after 24 hrs by resazurin dye based assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C=CCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4464751
- Molecule type: Unknown
- Molecular weight: 390.61
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 6.34
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: C=CCCCCCCC#CCCCCCCCCCCC1=C(O)C(=C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4464299
- Molecule type: Unknown
- Molecular weight: 386.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 7.3
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RXF 944L cells after 4 days by propidium iodide assay
- Assay organism: Homo sapiens
- Assay cell type: RXF 944L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CNC1=CC(=O)c2c(cnc(C)c2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL1079851
- Preferred name: MANSOURAMYCIN A
- Molecule type: Small molecule
- Molecular weight: 216.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.18
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18100; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c(cn1)C(=O)C(N)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL1080354
- Preferred name: MANSOURAMYCIN C
- Molecule type: Small molecule
- Molecular weight: 232.19
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.35
- LogP: 0.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell proliferation incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OP(=O)(O)O)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL4863787
- Molecule type: Unknown
- Molecular weight: 399.34
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 106.1
- LogP: 2.79
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 650; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NC(=O)CCC(=O)O)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL4868804
- Molecule type: Unknown
- Molecular weight: 418.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.74
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse Colon 38 cells xenografted C57BL/6 mouse assessed as body weight change at 3 mg/kg, iv administered as a single dose
- Assay organism: Mus musculus
- Assay cell type: MC-38
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)c3cn(-c4ccccc4)nc3C(=O)/C=C/N(C)C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1086792
- Molecule type: Small molecule
- Molecular weight: 529.6
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 90.09
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.2

## 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: CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1087680
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
- Assay tissue: Hippocampus
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)CCOC(N)=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL14
- Preferred name: CARBACHOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 182.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: -3.21
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: CCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL306941
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.62
- LogP: 2.3
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)Oc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1
- Properties:
- ChEMBL ID: CHEMBL4208638
- Molecule type: Small molecule
- Molecular weight: 528.5
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.32
- LogP: 3.39
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccc(OC3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4218103
- Molecule type: Small molecule
- Molecular weight: 503.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 111.71
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
- Assay organism: Homo sapiens
- Target name: PI3-kinase p110-alpha/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(CC2CCNCC2)C4)cn1
- Properties:
- ChEMBL ID: CHEMBL4087416
- Molecule type: Small molecule
- Molecular weight: 449.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 109.73
- LogP: 0.96
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 243; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
- Properties:
- ChEMBL ID: CHEMBL4090322
- Molecule type: Small molecule
- Molecular weight: 394.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.77
- LogP: 0.51
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
- Assay organism: Homo sapiens
- Target name: Casein kinase II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3754770
- Molecule type: Small molecule
- Molecular weight: 447.75
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.92
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1110; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: N#CCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
- Properties:
- ChEMBL ID: CHEMBL3753068
- Molecule type: Small molecule
- Molecular weight: 514.84
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 41.61
- LogP: 5.78
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.6