jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Wistar rat at 30 mg/kg, po measured at 4 hrs by rotarod test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1
- Properties:
- ChEMBL ID: CHEMBL2322118
- Molecule type: Small molecule
- Molecular weight: 396.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 135.55
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL16
- Preferred name: PHENYTOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in active caspase-3 protein level in human A375 cells at 4 uM after 24 hrs by Western blot
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCCCCCOc1ccc(-n3c(C)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL1812759
- Molecule type: Small molecule
- Molecular weight: 566.66
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.25
- LogP: 5.65
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OCCCCCOc1ccc3nc(C)n(-c4ccc(F)c(Cl)c4)c(=O)c3c1)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL1812752
- Molecule type: Small molecule
- Molecular weight: 619.09
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.25
- LogP: 6.44
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Inverse agonist activity was evaluated by potentiation of the pentylenetetrazole (PTZ) (90 mg/kg) induced convulsions; inactive to 10
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCc1cc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cs1
- Properties:
- ChEMBL ID: CHEMBL3144591
- Molecule type: Small molecule
- Molecular weight: 323.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.68
- LogP: 4.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.61

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)ncc1c(=O)n(-c3csc(CC(C)C)c3)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3144593
- Molecule type: Small molecule
- Molecular weight: 337.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.68
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.02 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
- Assay organism: Homo sapiens
- Target name: fMet-Leu-Phe receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)NC2CCCN(c3ccc(-c4cccnc4)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5969839
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.33
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 200; units nM; pChEMBL 6.7; comment 933232

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5614113
- Molecular weight: 508.6
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.84
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK1B (unknown origin) at 1 uM by kinomescan method
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCC1=O
- Properties:
- ChEMBL ID: CHEMBL5075335
- Molecule type: Unknown
- Molecular weight: 375.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.63
- LogP: 2.58
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
- Properties:
- ChEMBL ID: CHEMBL5086263
- Molecule type: Unknown
- Molecular weight: 486.43
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.42
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in rat Hepatocytes
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cnc1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3734861
- Molecule type: Small molecule
- Molecular weight: 562.07
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 72.4
- LogP: 7.01
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5cccc(N6CCOCC6)c5)cc34)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2347404
- Molecule type: Small molecule
- Molecular weight: 541.03
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.51
- LogP: 7.25
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to PSMA in human LNCAP cells at 3 nM after 1 hr gamma counting analysis in presence of cold compound analogue
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Glutamate carboxypeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1[125I])C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3786537
- Molecule type: Small molecule
- Molecular weight: 1099.86
- Heavy atoms: 69
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 20
- TPSA: 384.99
- LogP: 0.8
- Rotatable bonds: 43
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## 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=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1cc([125I])nn1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3787421
- Molecule type: Small molecule
- Molecular weight: 552.3
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 212.84
- LogP: -0.76
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
- Properties:
- ChEMBL ID: CHEMBL3355127
- Molecule type: Small molecule
- Molecular weight: 422.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.17
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3355138
- Molecule type: Small molecule
- Molecular weight: 452.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.4
- LogP: 3.59
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretreated with K562 cells followed by compound washout and cocultured with Vgamma9Vdelta2 T cells and measured after 60 mins by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Vgamma9Vdelta2 T cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CNP(=O)(CC/C=C(\C)CO)NCC(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL5170932
- Molecular weight: 350.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.96
- LogP: 0.81
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](NP(=O)(CC/C=C(\C)CO)N[C@H](C(=O)OC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5195694
- Molecular weight: 406.46
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.96
- LogP: 2.08
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([C@@H](Cc1ccc(Cl)cc1Cl)NCc1ccccc1)N1CCN(c2ccccc2CNCCc2cccs2)CC1
- Properties:
- ChEMBL ID: CHEMBL435933
- Molecule type: Small molecule
- Molecular weight: 607.65
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 47.61
- LogP: 6.44
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL195110
- Molecule type: Small molecule
- Molecular weight: 614.64
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.92
- LogP: 5.45
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tubulin polymerization in human K562 cells by fluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccncc2c2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1760846
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.03
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular calcium level pretreated for 5 mins followed by icilin addition by Fluo-4-AM dye based fluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily M member 8
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](I)C(C)(C)[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL4238978
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 6.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)O[C@@]1(C)CCCC(C)(C)[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL4249046
- Molecule type: Small molecule
- Molecular weight: 316.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged MDM2 (25 to 108, L33E)/His-tagged p53 (1 to 132) interaction (unknown origin) after 1 hr by HTRF assay
- Assay organism: Homo sapiens
- Target name: Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1CC[C@@H](C(=O)N2CCOCC2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL2398245
- Molecule type: Small molecule
- Molecular weight: 641.67
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.45
- LogP: 6.86
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.34

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@@H](C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL2398243
- Molecule type: Small molecule
- Molecular weight: 696.75
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 76.53
- LogP: 7.08
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of microtubule depolymerization in human HeLa cells at 100 nM incubated for 6 hrs by immunofluorescence 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: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## 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: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1