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: Inhibition of GARFTase in Chinese Hamster MTXRII-OuaR2-4 R2 cells expressing human PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
- Assay organism: Cricetulus griseus
- Assay cell type: R2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4437824
- Molecule type: Unknown
- Molecular weight: 442.43
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 203.29
- LogP: 0.54
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87.4; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4643623
- Molecule type: Unknown
- Molecular weight: 473.51
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.61
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL119385
- Preferred name: NEFLAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 436.27
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.26
- LogP: 5.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7200; units nM; pChEMBL 5.14
- type Kd; relation =; value 1800; units nM; pChEMBL 5.75
- type Kd; relation =; value 1700; units nM; pChEMBL 5.77
- 8 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL223360
- Preferred name: LINIFANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 375.41
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.83
- LogP: 4.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against 8701-BC cells at 100 uM
- Assay organism: Homo sapiens
- Assay cell type: 8701-BC
- Target name: 8701-BC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL204379
- Molecule type: Small molecule
- Molecular weight: 345.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.86
- LogP: 3.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCNc1ncnc2c1cnn2CC(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL84945
- Molecule type: Small molecule
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.86
- LogP: 2.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from rat salivary gland adrenergic alpha 1A receptor after 45 mins by liquid scintillation counter
- Assay organism: Rattus norvegicus
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL2153423
- Molecule type: Small molecule
- Molecular weight: 376.88
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.14; units nM; pChEMBL 9.85

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL836
- Preferred name: TAMSULOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 408.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 2.34
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 9.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP2C19 is calculated. The assay has been performed by Concept Life Sciences Ltd.
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)Cn1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cn1
- Properties:
- ChEMBL ID: CHEMBL5441413
- Molecular weight: 507.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.66
- LogP: 3.1
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34700; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL5441414
- Molecular weight: 430.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 126.56
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human M14 cells after 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: M14
- Target name: M14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCCC1)Nc1cc2c3c(cc(NC(=O)CCN4CCCC4)cc3c1)C(=O)N(CCCN1CCOCC1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1923819
- Molecule type: Small molecule
- Molecular weight: 604.75
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.53
- LogP: 3.01
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34700; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCCC1)Nc1cc2c3c(cc(NC(=O)CCN4CCCC4)cc3c1)C(=O)N(CCCN1CCCC1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1923817
- Molecule type: Small molecule
- Molecular weight: 588.75
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.3
- LogP: 3.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1276394
- Molecule type: Small molecule
- Molecular weight: 624.44
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 159.16
- LogP: 3.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3c(O)ccc4ccccc34)c2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1276015
- Molecule type: Small molecule
- Molecular weight: 668.72
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 204.11
- LogP: 5.74
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth after 48 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: COc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL269538
- Preferred name: HARMINE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68330; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: COc1ccc2c3ccnc(C)c3n(CCCCCCBr)c2c1
- Properties:
- ChEMBL ID: CHEMBL4562365
- Molecule type: Unknown
- Molecular weight: 375.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 5.46
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human Caco-2 cells at 10 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL388757
- Preferred name: N6-BENZYLADENOSINE
- Molecule type: Small molecule
- Molecular weight: 357.37
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## 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: OC[C@H]1O[C@@H](n2cnc3c(NCC4CCC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1289079
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: -0.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against CHO cells expressing AGT G41R variant and glycolate oxidase assessed as reduction in cell viability at 50 uM measured after 7 days by crystal violet staining assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cccc(CON)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5207016
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.73
- LogP: 0.83
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## 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: NOCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5199538
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Confirmation for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2593]
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1709878
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.52
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.81

## 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 Potency; value 14566; units nM; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)n2ncc(C(=O)NC3CCC(C(C)(C)C)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1709655
- Molecule type: Small molecule
- Molecular weight: 328.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.29
- LogP: 3.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP14
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc(C(=O)N[C@@]3(CC(=O)NO)C[C@@H](C)N[C@@H](C)C3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL495502
- Molecule type: Small molecule
- Molecular weight: 476.58
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.58
- LogP: 3.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 163; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL485492
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.47
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN/IKZF1 in human MV4-11 cells assessed as degradation of IKZF1 protein at 2 uM incubated for 18 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Cereblon/Ikaros
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(-c3cccc(CN4CCN(CCNC(=O)CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5405267
- Molecular weight: 1011.07
- Heavy atoms: 73
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 225.9
- LogP: 3.07
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## 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: CN1CCN(c2ccc(-c3cccc(CN4CCN(CCNC(=O)CCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5420338
- Molecular weight: 1053.15
- Heavy atoms: 76
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 225.9
- LogP: 4.24
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC8 using Fluor-de-lys substrate by fluorescence based microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5184464
- Molecular weight: 433.3
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 2.66
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3030; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)NCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5209153
- Molecular weight: 384.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.73
- LogP: 1.9
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ZC1/HGK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4125960
- Molecule type: Small molecule
- Molecular weight: 537.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.49
- LogP: 6.07
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3250; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5705847
- Molecular weight: 577.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.49
- LogP: 6.46
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.01