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: Antimalarial activity against Plasmodium falciparum assessed as reduction in parasite growth incubated for 48 hrs by Giemsa staining based analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C(C)=N/C(=S)NNc2ccnc3cc(Cl)ccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5403787
- Molecular weight: 414.92
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.77
- LogP: 4.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38710; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CC1=NC(=S)N(Nc2ccnc3cc(Cl)ccc23)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL5428521
- Molecular weight: 318.79
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.59
- LogP: 3.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL4535730
- Molecule type: Unknown
- Molecular weight: 372.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.62
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.47

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)C(OC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4466552
- Molecule type: Unknown
- Molecular weight: 502.6
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 4.8
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in Mus musculus Swiss albino (mouse) assessed as inhibition of carrageenan-induced edema at 100 mg/kg, po pretreated 60 min before carrageenan-challenge measured after 360 min
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)Cn2c(=O)sc3cc(C(=O)c4ccccc4Cl)ccc32)n1
- Properties:
- ChEMBL ID: CHEMBL2260960
- Molecule type: Small molecule
- Molecular weight: 437.91
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## 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: O=C(Cn1c(=O)sc2cc(C(=O)c3ccccc3F)ccc21)Nc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2261167
- Molecule type: Small molecule
- Molecular weight: 407.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Cys80 residue of GDP bound human KRAS-4B G12C mutant (1 to 169 residues) expressed in Escherichia coli BL21 Rosetta cells at 150 to 500 uM measured after 96 hrs by 1H-15N HSQC NMR spectral analysis
- Assay organism: Homo sapiens
- Target name: GTPase KRas
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cc(Cl)cc(Cl)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL385800
- Molecule type: Small molecule
- Molecular weight: 216.02
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 2.13
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=Cc1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3265255
- Molecule type: Small molecule
- Molecular weight: 172.18
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SN12C cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: SN12C
- Target name: SN12C
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5432925
- Molecular weight: 429.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell proliferation of human colon CXF1103 tumor xenograft in colony forming assay
- Assay organism: Homo sapiens
- Assay cell type: CXF1103
- Target name: CXF1103
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cc(C)ncn1
- Properties:
- ChEMBL ID: CHEMBL307351
- Molecule type: Small molecule
- Molecular weight: 317.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.74
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cnc(C)cn1
- Properties:
- ChEMBL ID: CHEMBL68043
- Molecule type: Small molecule
- Molecular weight: 317.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.74
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Y infected in CD4+ T-lymphocyte knockout C57BL/6 mouse assessed as reactivation of parasite in mouse at 100 mg/kg/day, po administered once daily for 20 consecutive days measured 60 days post infection
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1397
- Preferred name: POSACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PLK1 (unknown origin) expressed in HEK293 cells after 1 hr by proprietary competition assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Serine/threonine-protein kinase PLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3609305
- Molecule type: Small molecule
- Molecular weight: 521.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.42; units nM; pChEMBL 9.38

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3609314
- Molecule type: Small molecule
- Molecular weight: 575.76
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 4.87
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 9.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C1=C(C(=O)C2=O)C(c2cc(C)cc(O)c2)NC(=S)N1
- Properties:
- ChEMBL ID: CHEMBL4781309
- Molecule type: Unknown
- Molecular weight: 380.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.66
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## 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: O=C1C(=O)c2ccccc2C2=C1C(c1cc(O)ccc1Br)NC(=S)N2
- Properties:
- ChEMBL ID: CHEMBL4788456
- Molecule type: Unknown
- Molecular weight: 415.27
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 2.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested in vitro for growth inhibition against HL-60(human promyelocytic leukemia) cell line in the dark
- 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: Cc1cc(=O)oc2c(OCCCN(C)C)c3oc4c(c3cc12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL342425
- Molecule type: Small molecule
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.82
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12400; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2c(OCCCN(C)C)c3oc4ccccc4c3cc12
- Properties:
- ChEMBL ID: CHEMBL136584
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.82
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HER2 in human BT474 cells assessed as reduction in Akt phosphorylation at 0.1 IC50 incubated for 72 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4793731
- Molecule type: Unknown
- Molecular weight: 536.05
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 5.76
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## 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: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL554
- Preferred name: LAPATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.07
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.35
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of MMP9 gene expression in human HeLa cells at 10 uM after 24 hrs by RT-qPCR method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)/C=C/c2ccc(C(=O)Nc3nnc(-c4ccc(O)c(O)c4)s3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4286306
- Molecule type: Small molecule
- Molecular weight: 457.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.41
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.21

## 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: COc1cccc(C(=O)/C=C/c2ccc(C(=O)Nc3nnc(-c4ccc(O)c(O)c4)s3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4284063
- Molecule type: Small molecule
- Molecular weight: 473.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.64
- LogP: 4.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Bcr/Abl fusion protein
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL3805114
- Molecule type: Small molecule
- Molecular weight: 498.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 5.21
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3880; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL3805865
- Molecule type: Small molecule
- Molecular weight: 555.6
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.8
- LogP: 4.88
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of P38a/MAPK14 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL278041
- Preferred name: SB-202190
- Molecule type: Small molecule
- Molecular weight: 331.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.8
- LogP: 4.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.66; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3309549
- Molecule type: Small molecule
- Molecular weight: 545.95
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.99
- LogP: 5.36
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of NO production after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL389621
- Preferred name: HYDROCORTISONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 362.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53700; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@]23OC[C@]4(CC(=O)[C@@H]2[C@@]1(C)CCC(=O)OC)[C@@]3(C)CC[C@@]41O[C@@]2(CC)CC[C@]1(C)O2
- Properties:
- ChEMBL ID: CHEMBL3326236
- Molecule type: Small molecule
- Molecular weight: 558.71
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.21