jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ICAM1 induction in human A549 cells at <100 uM pretreated for 1 hr in presence of TNFalpha for 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2CC1=O
- Properties:
- ChEMBL ID: CHEMBL516875
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.61
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.68

## 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: C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O[C@@H]4O[C@H](COC(=O)Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3C(=C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL455771
- Preferred name: IXEROCHINOSIDE
- Molecule type: Small molecule
- Molecular weight: 692.71
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 198.51
- LogP: 1.78
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL299231
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.67
- LogP: 2.19
- Rotatable bonds: 3
- Ring count: 4
- 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 = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 371.54; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
- Properties:
- ChEMBL ID: CHEMBL299634
- Molecule type: Small molecule
- Molecular weight: 376.89
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.78
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SOS1/GST-tagged KRAS G12C mutant (unknown origin) protein-protein interaction expressed in Escherichia coli BL21(DE3) incubated for 30 mins by NMR analysis
- Assay organism: Homo sapiens
- Target name: SOS1-KRAS
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4535474
- Preferred name: BAY-293
- Molecule type: Unknown
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## 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 IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL4519023
- Molecule type: Unknown
- Molecular weight: 462.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.52
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity evaluated against human Gonadotropin-releasing hormone receptor
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL10931
- Molecule type: Small molecule
- Molecular weight: 412.58
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 48.05
- LogP: 6.31
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 357; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL11149
- Molecule type: Small molecule
- Molecular weight: 489.69
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.99
- LogP: 5.98
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MCF7 cells assessed as cell growth inhibition measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOC/C=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5427021
- Molecular weight: 306.45
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 5.27
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Oc1ccc(/C=C/COCCc2ccccc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5399742
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in intracellular calcium response and measured for 3 mins by FLIPR calcium 6 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: Bombesin receptor subtype-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1672354
- Molecule type: Small molecule
- Molecular weight: 444.38
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.73
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.29; units nM; pChEMBL 9.53

## Query Molecule B
- Canonical SMILES: COc1cc(C(O)CC=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O
- Properties:
- ChEMBL ID: CHEMBL5430646
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.87
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cells assessed as inhibition of virus-induced cytopathic effect
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: C[C@H](NP(=O)(OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4105334
- Molecule type: Small molecule
- Molecular weight: 620.6
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 183.68
- LogP: 3.78
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 73000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: C[C@H](NP(=O)(OCC(COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1cccc2ccccc12)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4102245
- Molecule type: Small molecule
- Molecular weight: 989.92
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 246.54
- LogP: 8.2
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ferroportin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S1(=O)Nc2c(cc(NCCN3CCOCC3)c3cccnc23)-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3947858
- Molecule type: Small molecule
- Molecular weight: 410.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.56
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 5
- 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 = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Cc1ccc(NS(=O)(=O)c2ccccc2)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL3977127
- Molecule type: Small molecule
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against rat C6 cells at 10 uM by phase contrast microscopic analysis relative to control
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3613648
- Molecule type: Small molecule
- Molecular weight: 473.49
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 137.59
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)c1cccc2c(=O)c3ccccc3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3613649
- Molecule type: Small molecule
- Molecular weight: 556.58
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 168.9
- LogP: 1.92
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay: TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells express the human TrkA receptor as a fusion with the weakly complementing fragment of B-galactosidase, which DiscoverX calls Prolink (PK); additionally, Shc1 is fused with a larger fragment, which is called Enzyme Acceptor (EA). Activation of the TrkA receptor, upon NGF addition, results in the kinase domain being phosphorylated, resulting in subsequent recruitment of Shc1-EA protein. That recruitment results in an active B-galactosidase enzyme that is detected by addition of a chemiluminescent substrate. The human p75NTR protein was also expressed as a co-receptor for NGF.
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3ccccc3)ccn12
- Properties:
- ChEMBL ID: CHEMBL5899051
- Molecular weight: 535.5
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.41
- LogP: 6.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- 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; units nM; pChEMBL 8.4; comment 873982

## Query Molecule B
- Canonical SMILES: CC(C)(O)c1cnc2c(NC(=O)c3cc(-c4ccccn4)c(C(F)(F)F)cc3Cl)c(-c3ccccc3)ccn12
- Properties:
- ChEMBL ID: CHEMBL5934908
- Molecular weight: 550.97
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.52
- LogP: 7.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Toxoplasma gondii FPPS after 30 mins using [14C]IPP by scintillation counting
- Assay organism: Toxoplasma gondii
- Target name: Farnesyl diphosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1765150
- Molecule type: Small molecule
- Molecular weight: 401.42
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 3.96
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 292; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1765149
- Molecule type: Small molecule
- Molecular weight: 373.37
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 3.18
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)NC(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1709559
- Preferred name: SALACETAMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 179.17
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 0.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.67

## 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; value 20000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL1079905
- Preferred name: PROPENTOFYLLINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 306.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 78.89
- LogP: 1.07
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of full length recombinant human DNMT3A R882H mutant expressed in NiCo21(DE3) competent Escherichia coli cells to DNMT3L (unknown origin) protein-protein interaction
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL2326941
- Molecule type: Small molecule
- Molecular weight: 584.72
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.82
- LogP: 5.96
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.17

## 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: COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2171452
- Molecule type: Small molecule
- Molecular weight: 546.67
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.82
- LogP: 5.41
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: G-protein coupled receptor 35
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(Br)cc1-c1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL4161599
- Molecule type: Small molecule
- Molecular weight: 240.06
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.48
- LogP: 1.21
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 44060; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4168406
- Molecule type: Small molecule
- Molecular weight: 378.62
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.56
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as inhibition of cell growth incubated for 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4800688
- Molecule type: Unknown
- Molecular weight: 550.56
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 108.92
- LogP: 4.29
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 216; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
- Properties:
- ChEMBL ID: CHEMBL1233528
- Preferred name: VOLASERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 618.83
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 106.17
- LogP: 4.27
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.95