jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant Epac1-mediated Akt phosphorylation at T308 expressed in 007-AM-stimulated HEK293 cells at 10 uM administered 5 mins prior to 007-AM by Western blot analysis
- Assay cell type: HEK293
- Target name: Rap guanine nucleotide exchange factor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C)c(CSc2nc(C3CCCC3)c(C#N)c(=O)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL2030613
- Molecule type: Small molecule
- Molecular weight: 339.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## 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: Cc1ccc(C)c(CSc2nc(C3CC3)c(C#N)c(=O)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL2030612
- Molecule type: Small molecule
- Molecular weight: 311.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human KB cells up to 25 uM
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2OOC(c3ccc(/C=N/c4ccnc5cc(Cl)ccc45)cc3)OO2)cc1
- Properties:
- ChEMBL ID: CHEMBL1796421
- Molecule type: Small molecule
- Molecular weight: 446.89
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.17
- LogP: 6.55
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.26

## 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: Cc1ccc(C2OOC(c3ccc(CNc4ccnc5cc(Cl)ccc45)cc3)OO2)cc1
- Properties:
- ChEMBL ID: CHEMBL1796428
- Molecule type: Small molecule
- Molecular weight: 448.91
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.84
- LogP: 6.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C)CO1
- Properties:
- ChEMBL ID: CHEMBL3108944
- Molecule type: Small molecule
- Molecular weight: 492.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.86
- LogP: 3.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36; comment 468412

## Query Molecule B
- Canonical SMILES: CCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
- Properties:
- ChEMBL ID: CHEMBL3108935
- Molecule type: Small molecule
- Molecular weight: 520.67
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.86
- LogP: 3.89
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Mycobacterium tuberculosis ThyA using dUMP as substrate up to 100 uM measured immediatedly and at 10 mins post mTHF addition by spectrophotometric analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCOCCOCCOCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3628751
- Molecule type: Small molecule
- Molecular weight: 484.4
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 188
- LogP: -1.51
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.17

## 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: CCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL3628753
- Molecule type: Small molecule
- Molecular weight: 501.48
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 181.79
- LogP: 0.84
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Subacute toxicity in 12 hrs fasted Kunming mouse assessed as animal death at 50 mg/kg, iv administered once every two days for 2 weeks
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2OC)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5191374
- Molecular weight: 486.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.89
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- 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: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2OC)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5196665
- Molecular weight: 486.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.89
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Platelet
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL495848
- Preferred name: NEOSAKURANIN
- Molecule type: Small molecule
- Molecular weight: 448.42
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 166.14
- LogP: 0.18
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## 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: CCOC(=O)CCC(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL512630
- Molecule type: Small molecule
- Molecular weight: 544.65
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.18
- LogP: 4.51
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of steroid 5-alpha-reductase type II isozyme
- Assay organism: Homo sapiens
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
- Properties:
- ChEMBL ID: CHEMBL2111948
- Molecule type: Small molecule
- Molecular weight: 313.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.01
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.58

## 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 IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC12CCC(=O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
- Properties:
- ChEMBL ID: CHEMBL138580
- Molecule type: Small molecule
- Molecular weight: 327.51
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.01
- LogP: 4.5
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 60 mins by mesoscale multiplex assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL3633143
- Molecule type: Small molecule
- Molecular weight: 525.61
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.62
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2cncc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3633141
- Molecule type: Small molecule
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NI
- Label type: binary
- Binary semantics: activity
- Target name: Protein tyrosine phosphatase receptor type C-associated protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc2ccc(CP(=O)(O)O)cc12
- Properties:
- ChEMBL ID: CHEMBL123495
- Molecule type: Small molecule
- Molecular weight: 266.19
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 94.83
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.74

## 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 NI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCP(O)(O)=S
- Properties:
- ChEMBL ID: CHEMBL331046
- Molecule type: Small molecule
- Molecular weight: 154.17
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 40.46
- LogP: 1.08
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Sprague-Dawley rat assessed as protection against maximal electroshock-induced seizures at 30 mg/kg, po measured after 4 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@H]2CCCN2[C@H]1c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3353372
- Molecule type: Small molecule
- Molecular weight: 248.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 0.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## 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: Cl.O=C1NC(=O)[C@@H]2C[C@@H](O)CN2C1c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3353387
- Molecule type: Small molecule
- Molecular weight: 350.72
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 1.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped CCR5-tropic HIV1 subtype A QB726.7M.ENV.C4
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4075766
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4083672
- Molecule type: Small molecule
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Antigen peptide transporter 1/2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4528154
- Molecule type: Unknown
- Molecular weight: 472.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.94
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## 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: CC(=O)N1CCN(C(=O)C2(NC(=N)Nc3ccc(C)cc3)CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4456470
- Molecule type: Unknown
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 88.53
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of B-Raf V600E mutant
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1.Cl
- Properties:
- ChEMBL ID: CHEMBL1807705
- Molecule type: Small molecule
- Molecular weight: 624.1
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.45
- LogP: 7.14
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CCc1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL1808254
- Molecule type: Small molecule
- Molecular weight: 639.81
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 121.28
- LogP: 5.61
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C(=O)CCc5ccccc54)nc3cc1C2
- Properties:
- ChEMBL ID: CHEMBL1090846
- Molecule type: Small molecule
- Molecular weight: 426.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.61
- LogP: 2.73
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)cc1C2
- Properties:
- ChEMBL ID: CHEMBL223156
- Molecule type: Small molecule
- Molecular weight: 482.5
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.33
- LogP: 1.84
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tubulin beta-5 chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O
- Properties:
- ChEMBL ID: CHEMBL446991
- Preferred name: PHOMOPSIN A
- Molecule type: Small molecule
- Molecular weight: 789.24
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 273.03
- LogP: 0.51
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.11

## 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: COc1ccccc1N1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4090373
- Molecule type: Small molecule
- Molecular weight: 417.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 5.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1