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 GSK-3beta (unknown origin)
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ncnc2[nH]c3cc(Cl)ccc3c12)C1CCCN(CCC#N)C1
- Properties:
- ChEMBL ID: CHEMBL5087421
- Molecule type: Unknown
- Molecular weight: 368.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.84
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 764; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CN(c1ncnc2[nH]c3cc(Cl)ccc3c12)C1CCCN(C(=O)CC#N)C1
- Properties:
- ChEMBL ID: CHEMBL5182770
- Molecular weight: 382.86
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA98 in presence of rat S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4474619
- Molecule type: Unknown
- Molecular weight: 470.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 152.83
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## 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: Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn4c3C(=O)NCC4)cc2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4542281
- Molecule type: Unknown
- Molecular weight: 446.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.77
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4644038
- Molecule type: Unknown
- Molecular weight: 559.76
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.21
- LogP: 6.23
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CCCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4640939
- Molecule type: Unknown
- Molecular weight: 559.76
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.21
- LogP: 6.23
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Bacillus cereus El-U 8180 at 400 ug/ml
- Assay organism: Bacillus cereus
- Target name: Bacillus cereus
- Target type: ORGANISM
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: CO[C@@]12C[C@@]34O[C@@H]3CC[C@H](C)[C@@]4(C)CC1=C(C)C(=O)O2
- Properties:
- ChEMBL ID: CHEMBL502713
- Molecule type: Small molecule
- Molecular weight: 278.35
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.06
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.55

## 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: CO[C@@]12C[C@@H]3C(=O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL511282
- Molecule type: Small molecule
- Molecular weight: 277.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 2.19
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)OC[C@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL5266188
- Molecular weight: 542.8
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 7.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4580; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL464466
- Preferred name: ARJUNOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 5.18
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell survival at 2 to 16 MBq/ml incubated for 24 hrs measured after 10 days by methylene blue staining based clonogenic assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [123I-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1201083
- Preferred name: SODIUM IODIDE I 123
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 145.9
- Heavy atoms: 2
- LogP: -5.99
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

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

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

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)c([123I])cc12
- Properties:
- ChEMBL ID: CHEMBL4090090
- Molecule type: Small molecule
- Molecular weight: 408.14
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.01

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human G361 cells assessed as reduction in cell viability after 72 hrs by calcein AM staining based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: G-361
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCSCC3)nc12
- Properties:
- ChEMBL ID: CHEMBL3775681
- Molecule type: Small molecule
- Molecular weight: 445.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.62
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 873; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL518800
- Molecule type: Small molecule
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.78
- LogP: 4.26
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 0 mins in presence of [gamma-33P ATP] by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Phosphatidylinositol 4-kinase beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nc(C)c(-c2csc(NC(=O)CBr)n2)s1
- Properties:
- ChEMBL ID: CHEMBL4590346
- Molecule type: Unknown
- Molecular weight: 375.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.98
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2110; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc(C)c(-c2csc(NC3CCC(C)CC3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL4529879
- Molecule type: Unknown
- Molecular weight: 350.51
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 66.91
- LogP: 4.52
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
- Properties:
- ChEMBL ID: CHEMBL3287735
- Preferred name: GSK2816126
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 526.69
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.05
- LogP: 4.63
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10400; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5433886
- Molecular weight: 542.68
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.53
- LogP: 5.03
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK ts201
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCCc3ccccc3)C2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1950603
- Molecule type: Small molecule
- Molecular weight: 490.64
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.92
- LogP: 5.26
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29512.09; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: O=C(OCC1=CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1950623
- Molecule type: Small molecule
- Molecular weight: 522.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.92
- LogP: 5.23
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Plasmodium vivax recombinant CDPK1 by fluorescence assay in presence of rhodamine-labeled ParM
- Assay organism: Plasmodium vivax
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CCNc1ccc(-c2cnc3ccc(N4CCC(N)CC4)nn23)cn1
- Properties:
- ChEMBL ID: CHEMBL2380696
- Molecule type: Small molecule
- Molecular weight: 379.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.37
- LogP: 3.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.68

## 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(C)CCNc1ccc(-c2cnc3ccc(NC4CCN(C)C4)nn23)cn1
- Properties:
- ChEMBL ID: CHEMBL2380692
- Molecule type: Small molecule
- Molecular weight: 379.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.38
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of hyaluronan-induced CD44v6 protein expression in human HCA-7 cells transfected with Has2cDNA at 5 uM after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: HCA-7
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(/C=N/NC(=O)c2cccnc2)c(O)c(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL3099218
- Molecule type: Small molecule
- Molecular weight: 353.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## 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)(C)c1cc(/C=N/NC(=O)c2ccncc2)c(O)c(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL3099220
- Molecule type: Small molecule
- Molecular weight: 353.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Solute carrier family 22 member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL339858
- Preferred name: DISPROCYNIUM24
- Molecule type: Small molecule
- Molecular weight: 355.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 7.12
- LogP: 5.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.24
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.1; units nM; pChEMBL 8.29; comment inhibitor [Ki=0.01uM]
- type Ki; relation =; value 12; units nM; pChEMBL 7.92; comment inhibitor [Ki=0.01uM]
- type Ki; relation =; value 13; units nM; pChEMBL 7.89; comment inhibitor [Ki=0.01uM]
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL640
- Preferred name: PROCAINAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 235.33
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 1.34
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125ITyr0-Glu1]-PD-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
- Assay organism: Homo sapiens
- Assay cell type: COS-M6
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3775796
- Molecule type: Small molecule
- Molecular weight: 3962.67
- Heavy atoms: 280
- Hydrogen bond donors: 56
- Hydrogen bond acceptors: 50
- TPSA: 1637.57
- LogP: -10.35
- Rotatable bonds: 128
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.18; units nM; pChEMBL 9.74

## Query Molecule B
- Canonical SMILES: CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3775192
- Molecule type: Small molecule
- Molecular weight: 3868.55
- Heavy atoms: 273
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 49
- TPSA: 1608.89
- LogP: -10.79
- Rotatable bonds: 125
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9.23