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 MCF7 cells assessed as reduction in cell viability at 12 uM incubated for 24 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: CC(C)=CC1=C(OCc2cn(C(C)C3=C(C)C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5594065
- Molecular weight: 507.55
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 108.22
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.46

## 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(C)=CCC1=C(OCc2cn(C(C3=C(C)C(=O)c4ccccc4C3=O)c3ccccc3)nn2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5595348
- Molecular weight: 583.64
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 108.22
- LogP: 6.47
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ligand-induced proliferation in human EGF-R Kinase expressing 3T3 cells
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
- Properties:
- ChEMBL ID: CHEMBL69629
- Molecule type: Small molecule
- Molecular weight: 525.97
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.27
- LogP: 3.2
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2050; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
- Properties:
- ChEMBL ID: CHEMBL65848
- Molecule type: Small molecule
- Molecular weight: 470.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.24
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as potentiation of compound-induced calcium flux preincubated for 5.5 mins followed by LPI addition and measured for 5 mins by FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: G-protein coupled receptor 55
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ccc(-c2cccnc2)cn1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5434243
- Molecular weight: 329.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.95
- LogP: 3.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## 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(Nc1ccc(-c2cccnc2)cn1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5440591
- Molecular weight: 293.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.88
- LogP: 3.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 451LU cells after 48 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1801898
- Molecule type: Small molecule
- Molecular weight: 317.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
- Assay organism: Rattus norvegicus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#CCN(Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4170832
- Molecule type: Small molecule
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.97
- LogP: 0.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.59

## 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 515; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: C#CCN1CCN(Cc2cn(-c3cc(NC(=S)NCC)ncn3)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4160334
- Molecule type: Small molecule
- Molecular weight: 384.51
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.14
- LogP: 0.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Yersinia pestis protein tyrosine phosphatase CD45
- Assay organism: Yersinia pestis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(-c3cn(C[C@H](Cc4c[nH]c5ccccc45)NC(=O)c4cn(-c5ccc(C(=O)C(=O)O)cc5)nn4)nn3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL389230
- Molecule type: Small molecule
- Molecular weight: 640.66
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 169.91
- LogP: 4.48
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16800; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)c1ccc(-n2cc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)Cn3cc(-c4cccc(-c5cn(C[C@H](Cc6c[nH]c7ccccc67)NC(=O)c6cn(-c7ccc(C(=O)C(=O)O)cc7)nn6)nn5)c4)nn3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL390795
- Molecule type: Small molecule
- Molecular weight: 1043.03
- Heavy atoms: 78
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 321.36
- LogP: 4.94
- Rotatable bonds: 20
- Ring count: 11
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of YFP-tagged ACKR3 D275N mutant (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
- Assay organism: Homo sapiens
- Target name: Atypical chemokine receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4093348
- Molecule type: Small molecule
- Molecular weight: 899.07
- Heavy atoms: 66
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 265.17
- LogP: 2.56
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5500; units nM; pChEMBL 5.26
- type EC50; relation =; value 6309.57; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
- Properties:
- ChEMBL ID: CHEMBL3581276
- Molecule type: Protein
- Molecular weight: 783.93
- Heavy atoms: 57
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 8
- TPSA: 271.95
- LogP: 0.14
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reactivation of NIMP-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for 1 to 10 mins by spectrophotometry based Ellman's assay
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL33051
- Molecule type: Small molecule
- Molecular weight: 359.21
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.67
- LogP: -6.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.23

## 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 Kd; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: O/N=C/c1nc(CCCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4216666
- Molecule type: Small molecule
- Molecular weight: 424.93
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 90.63
- LogP: 5.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on OCT1 mRNA level in human HK-2 cells by transcriptome sequencing analysis
- Assay organism: Homo sapiens
- Assay cell type: HK-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(C=O)c(OC)c(C(=O)c2ccccc2)c2c1CC1CC/C(C)=C/CC(C)(C)/C=C/CC1(C)O2
- Properties:
- ChEMBL ID: CHEMBL5572003
- Molecular weight: 502.65
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 7.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.25

## 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: COc1c(CO)c(OC)c(C(=O)c2ccccc2)c2c1C[C@H]1CC/C(C)=C/CC(C)(C)/C=C/C[C@]1(C)O2
- Properties:
- ChEMBL ID: CHEMBL5575743
- Molecular weight: 504.67
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 6.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CCNA2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Cyclin-A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4217.1; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(-c3ccc(Cl)cc3)c3nc(C)n(CC(=O)O)c(=O)c3c2c1
- Properties:
- ChEMBL ID: CHEMBL4170325
- Molecule type: Small molecule
- Molecular weight: 409.83
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.31
- LogP: 3.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86700; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc3ccc(Cl)cc3c3c(=O)n(CC(=O)O)c(C)nc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4168430
- Molecule type: Small molecule
- Molecular weight: 409.83
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.31
- LogP: 3.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-DOI from recombinant human 5HT2C receptor
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1nc2ccccn2c1Br)N1CCN(CCc2ccc(F)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL1957811
- Molecule type: Small molecule
- Molecular weight: 449.3
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.85
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 581; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: O=C(c1cnn2ccccc12)N1CCN(CCc2ccc(F)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL1957803
- Molecule type: Small molecule
- Molecular weight: 370.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.85
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4483054
- Molecule type: Unknown
- Molecular weight: 366.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4438213
- Molecule type: Unknown
- Molecular weight: 343.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.69
- LogP: 2.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for TTK kinase domain
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL502835
- Preferred name: NINTEDANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.22
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL475251
- Preferred name: R-406
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.46
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 128.75
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Toxicity against Saccharomyces cerevisiae AD1-8u(-)
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)/C2=C/[C@](C)(O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3354231
- Molecule type: Small molecule
- Molecular weight: 656.73
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 168.8
- LogP: 3.83
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: C=C1CC(OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)[C@@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3354234
- Molecule type: Small molecule
- Molecular weight: 640.73
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 148.57
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.64