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 recombinant human PI3K-alpha using PIP2:3PS as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2ccc3c(c2)N(CCCN2CCOCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4251210
- Molecule type: Small molecule
- Molecular weight: 574.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 110.3
- LogP: 3.28
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26.7; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TrkA (unknown origin) in presence of ATP
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5289612
- Molecular weight: 404.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.42
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 959; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5281791
- Molecular weight: 366.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Flt1 by HTRF assay
- Target name: Vascular endothelial growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCNCc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL246546
- Molecule type: Small molecule
- Molecular weight: 311.41
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 60.94
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL247585
- Molecule type: Small molecule
- Molecular weight: 357.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.78
- LogP: 4.96
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCC(Oc2ccc(C3=NNC(=O)C4CC34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3121101
- Molecule type: Small molecule
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 2.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 173; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: O=C1C2CC2C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3121100
- Molecule type: Small molecule
- Molecular weight: 433.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.14
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration for anti-platelet aggregation induced by collagen at 10 ug/mL concentration
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c(=O)oc(-c3ccccc3F)nc12
- Properties:
- ChEMBL ID: CHEMBL189429
- Molecule type: Small molecule
- Molecular weight: 255.25
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.1
- LogP: 3.3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11900; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1ccccc1-c1nc2c(Cl)cccc2c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL190204
- Molecule type: Small molecule
- Molecular weight: 287.7
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 3.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
- Assay organism: Homo sapiens
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL513042
- Molecule type: Small molecule
- Molecular weight: 426.1
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.96
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3530; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(Nc2ccc(Br)cc2)[nH]c2c(Br)ccc(Br)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL470707
- Molecule type: Small molecule
- Molecular weight: 515
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.96
- LogP: 5.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to bovine lung membrane adrenergic beta-2 receptor
- Assay organism: Bos taurus
- Assay tissue: Lung
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCO/N=C/C(O)CNC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1178768
- Molecule type: Small molecule
- Molecular weight: 188.27
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.85
- LogP: 0.76
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.49

## 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 Ki; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC/C=N/OCC(O)CNC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1178704
- Molecule type: Small molecule
- Molecular weight: 202.3
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.85
- LogP: 1.15
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(COC(=O)c5ccccc5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL500617
- Molecule type: Small molecule
- Molecular weight: 869.07
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.87
- LogP: 6.48
- Rotatable bonds: 9
- Ring count: 10
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35.6; units nM; pChEMBL 7.45

## Query Molecule B
- Canonical SMILES: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL503282
- Molecule type: Small molecule
- Molecular weight: 849.08
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.87
- LogP: 6.21
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity in human ASPC1 cells
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5412497
- Molecular weight: 1843.1
- Heavy atoms: 132
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 22
- TPSA: 590.82
- LogP: -1.13
- Rotatable bonds: 27
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 76.62; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(SC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CSCC(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N(C)[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N4)C(N)=O)C3=O)C(C)C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5399697
- Molecular weight: 3165.8
- Heavy atoms: 224
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 39
- TPSA: 963.75
- LogP: 3.07
- Rotatable bonds: 68
- Ring count: 12
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MYLK kinase domain
- Target name: Myosin light chain kinase, smooth muscle
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL379218
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## 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 Kd; relation =; value 870; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PARP1
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(C2=C[C@H](N3CCC(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
- Properties:
- ChEMBL ID: CHEMBL250672
- Molecule type: Small molecule
- Molecular weight: 423.92
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.99
- LogP: 5.14
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 257; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL249813
- Molecule type: Small molecule
- Molecular weight: 347.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.99
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against FAP
- Assay organism: Homo sapiens
- Target name: Prolyl endopeptidase FAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL387444
- Molecule type: Small molecule
- Molecular weight: 282.15
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: -0.31
- Rotatable bonds: 4
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CC(=O)NCC(=O)N1CCC[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL217561
- Molecule type: Small molecule
- Molecular weight: 214.03
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: -1.87
- Rotatable bonds: 3
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary cell line known as EMT6-NTRpuro cell line
- Assay organism: Mus musculus
- Assay cell type: EMT6
- Target name: EMT6
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc(N2CC2)ccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL113291
- Molecule type: Small molecule
- Molecular weight: 207.19
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.24
- LogP: 0.51
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.44

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: CN(CCN1CCOCC1)C(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL446154
- Molecule type: Small molecule
- Molecular weight: 379.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 122.07
- LogP: 0.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Activity Assay: LSD1: A test compound dissolved in DMSO was added by to a reaction solution (50 mM Tris-HCl (pH 8), 0.1% BSA, 1 mM DTT) containing LSD1 enzyme, and the mixture was reacted at room temperature for 60 min. Biotin-histone H3 mono methylated K4 peptide solution (NH2-ART(me-K)QTARKSTGGKAPRKQLAGGK(Biotin)-CONH2) was added to start the reaction. After reaction at room temperature for 5 min, 2-PCPA solution was added to terminate the reaction. A detection solution (800 mM potassium fluoride, 0.1% BSA) containing europium-labeled anti-histone H3 antibody (Wako Pure Chemical Industries, Ltd.) and Streptavidin-XL665 (Cisbio) was further added, and the mixture was left standing for 60 min. A time-resolved fluorescence (excitation 320 nm, emission 615 nm, 665 nm) was measured by Envision (PerkinElmer). The LSD1 inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1−(test compound count−blank)÷(control−blank))×100
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc(NC(=O)c2cc([C@H]3C[C@@H]3NCC3CC3)cs2)s1
- Properties:
- ChEMBL ID: CHEMBL5831410
- Molecular weight: 334.47
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 66.91
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55; comment 825068

## Query Molecule B
- Canonical SMILES: Cc1nnc(NC(=O)c2cc(C3CC3N)c(C)s2)s1
- Properties:
- ChEMBL ID: CHEMBL5955351
- Molecular weight: 294.4
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.9
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 14053 at 200 ug/disk after 48 hrs by standard disk diffusion assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O[C@@H]1c2cocc2[C@@H](O)[C@H]2O[C@H]21
- Properties:
- ChEMBL ID: CHEMBL491337
- Preferred name: PHAEOFURANS A
- Molecule type: Small molecule
- Molecular weight: 168.15
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.13
- LogP: 0.13
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## 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: CCCC(O)[C@H]1OCC2=C1[C@@H](O)[C@H]1O[C@H]1[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL490515
- Preferred name: PHAEOFURANS B
- Molecule type: Small molecule
- Molecular weight: 242.27
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: -0.65
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0