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: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell proliferation at 10 uM measured after 3 days by MTT 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: COC(=O)C1=C(O)c2ccccc2N(Cc2ccc(C)c(F)c2)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL5187849
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.86

## 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: COC(=O)C1=C(O)c2scc(C)c2N(Cc2ccc(C)c(F)c2)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL5184428
- Molecular weight: 375.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Selectivity for recombinant human adenosine A2b receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(C(F)(F)F)c(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL189192
- Molecule type: Small molecule
- Molecular weight: 482.86
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 119.43
- LogP: 2.09
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## 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 Ki; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL113142
- Preferred name: ZM-241385
- Molecule type: Small molecule
- Molecular weight: 337.34
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.39
- LogP: 1.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as chromatin fragmentation at IC50 after 48 hrs by Hoechst 33342 staining-based fluorescence microscopic 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: Cc1[nH]c2ccccc2c1C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3981138
- Molecule type: Small molecule
- Molecular weight: 438.44
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.3
- LogP: 5.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## 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=C1C(O)=C(C(c2ccc([N+](=O)[O-])cc2)c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3977455
- Molecule type: Small molecule
- Molecular weight: 500.51
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.3
- LogP: 6.77
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi Tulahuen C4 strain CYP51 expressed in Escherichia coli by fluorescence based assay
- Assay organism: Trypanosoma cruzi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(COc2ccc(OC(F)(F)F)cc2)Cn2ccnc2O1
- Properties:
- ChEMBL ID: CHEMBL3787254
- Molecule type: Small molecule
- Molecular weight: 314.26
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.51
- LogP: 3.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## 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: 0.18

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: CDK8/Cyclin C
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCCC(=O)NCCN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL5396228
- Molecular weight: 652.84
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.45
- LogP: 5.32
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.19

## 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)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCCN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL5430651
- Molecular weight: 581.76
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.35
- LogP: 5.82
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR in presence of 2 uM ATP
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL207584
- Molecule type: Small molecule
- Molecular weight: 429.88
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.37
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL383246
- Molecule type: Small molecule
- Molecular weight: 515.03
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.61
- LogP: 4.33
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BCL-2 (unknown origin)/FAM-BIM (unknown origin) interaction measured by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5512573
- Molecular weight: 903.46
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 198.05
- LogP: 8.03
- Rotatable bonds: 13
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5527957
- Molecular weight: 957.51
- Heavy atoms: 68
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 201.13
- LogP: 8.57
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for rat alpha-2 adrenergic receptor from crude P2 membranes
- Assay organism: Rattus norvegicus
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc2c3c([nH]c2c1)CNCC3
- Properties:
- ChEMBL ID: CHEMBL269236
- Preferred name: TRYPTOLINE
- Molecule type: Small molecule
- Molecular weight: 172.23
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 1.81
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## 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 Ki; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: c1ccc2oc(C3=NCCN3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL404505
- Molecule type: Small molecule
- Molecular weight: 186.21
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.53
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells at 25 to 100 ug/ml after 48 hrs by presto-blue staining-based 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: CNC(=S)NC[C@@H]1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3356356
- Molecule type: Small molecule
- Molecular weight: 365.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.52
- LogP: 1.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

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

## Query Molecule B
- Canonical SMILES: CNC(=S)NC[C@H]1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3356355
- Molecule type: Small molecule
- Molecular weight: 365.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.52
- LogP: 1.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(c(Nc3ccc(F)cc3)n1)-c1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL2047241
- Molecule type: Small molecule
- Molecular weight: 292.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89300; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: Nc1nc2c(c(Nc3ccc(Br)cc3)n1)-c1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL2047249
- Molecule type: Small molecule
- Molecular weight: 353.22
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 4.14
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells 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: 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 = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: O=C(O)CCCC(=O)Nc1ccc([Se][Se]c2ccc(NC(=O)CCCC(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3423426
- Molecule type: Small molecule
- Molecular weight: 570.36
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 132.8
- LogP: 1.35
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against active stage of Mycobacterium tuberculosis H37Ra ATCC 25177 at 3 to 30 ug/ml by XRMA relative to control
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: c1ccc(-n2cc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4278661
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.29
- LogP: 5.41
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.42

## 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=[N+]([O-])c1ccccc1-n1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)nn1
- Properties:
- ChEMBL ID: CHEMBL4294939
- Molecule type: Small molecule
- Molecular weight: 434.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 105.43
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition Hsp90 in human MDA-MB 231 cells assessed as increase in HSP70 protein level at 0.5 uM incubated for 24 hrs by Western blot method
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL278315
- Preferred name: GELDANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 560.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.48
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL109480
- Preferred name: TANESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 585.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 166.28
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human uPA
- Assay organism: Homo sapiens
- Target name: Urokinase-type plasminogen activator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1ccc(CNC(=O)OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL391969
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 100.23
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL238902
- Molecule type: Small molecule
- Molecular weight: 476.56
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 186.5
- LogP: -0.41
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human beta-Catenin/GST-tagged TCF4 (unknown origin) protein-protein interaction incubated for 2 hrs by ELISA assay
- Assay organism: Homo sapiens
- Target name: TCF4-CTNNB1 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(CC(C)OC(=O)c2c(C)cc(O)cc2C)c2c3c(CC(C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
- Properties:
- ChEMBL ID: CHEMBL5397220
- Molecular weight: 848.85
- Heavy atoms: 62
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 224.81
- LogP: 6.96
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O
- Properties:
- ChEMBL ID: CHEMBL2397074
- Molecule type: Small molecule
- Molecular weight: 697.65
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 244.68
- LogP: -0.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.19