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: Inhibition of cytosolic calpain 1 at 100 uM at pH 7.2
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL577503
- Molecule type: Small molecule
- Molecular weight: 416.59
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 5.05
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.65

## 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: C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL567548
- Molecule type: Small molecule
- Molecular weight: 412.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on histone H3 lysine K56 acetylation in human HCT-116 cells assessed as increase in H3K56ac level at 10 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL235191
- Preferred name: TACEDINALINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## 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: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5073757
- Molecule type: Unknown
- Molecular weight: 852.12
- Heavy atoms: 61
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 195.85
- LogP: 7.6
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of pyroptosis in XPNPEP1 knockout human THP-1 cells assessed as GSDMD clevage at 20 uM incubated for 24 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL5410658
- Molecular weight: 385.51
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.96
- LogP: 0.42
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.49

## 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: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL5437413
- Molecular weight: 272.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.86
- LogP: -0.12
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antineoplastic activity against mouse L1210 cells at 400 uM
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL319447
- Molecule type: Small molecule
- Molecular weight: 241.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.34
- LogP: -1.55
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.58

## 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: Cc1cn([C@H]2C[C@H](N)[C@@H](CN)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1791033
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.13
- LogP: -1.58
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCc1ccc(OC[C@H](O)CNCCc2ccc(OCCCSSCCN)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4473272
- Molecule type: Unknown
- Molecular weight: 524.75
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 95.2
- LogP: 3.57
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COCCc1ccc(OC[C@@H](O)CNCCc2ccc(OCCCSSCCN)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4566666
- Molecule type: Unknown
- Molecular weight: 524.75
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 95.2
- LogP: 3.57
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL46817
- Molecule type: Small molecule
- Molecular weight: 325.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 53.94
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 251; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1083786
- Molecule type: Small molecule
- Molecular weight: 408.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.25
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human TKT incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Transketolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 151.31; units nM; pChEMBL 6.82

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW620 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/C(=C\c1ccc(C#N)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4558401
- Molecule type: Unknown
- Molecular weight: 230.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 47.58
- LogP: 3.62
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9180; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: N#Cc1cc2ccc(F)cc2c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4453889
- Molecule type: Unknown
- Molecular weight: 221.23
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 23.79
- LogP: 4
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Electrophorus electricus AChE after 120 secs by Ellman spectroscopic method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CCC(C)C(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C)(CCC=C(C)C)C=C2
- Properties:
- ChEMBL ID: CHEMBL1277588
- Preferred name: MESUAGENIN B
- Molecule type: Small molecule
- Molecular weight: 472.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.74
- LogP: 7.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CC(C)CCC(C)(O)C1(C)Cc2c(O)c(C(=O)CC(C)C)c3oc(=O)cc(-c4ccccc4)c3c2O1
- Properties:
- ChEMBL ID: CHEMBL1277681
- Preferred name: MESUAGENIN D
- Molecule type: Small molecule
- Molecular weight: 492.61
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.97
- LogP: 6.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]1,3-di-otolylguanidine from sigma 2 receptor in rat cerebral cortex membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2204672
- Molecule type: Small molecule
- Molecular weight: 428.66
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.82
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80.1; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2204668
- Molecule type: Small molecule
- Molecular weight: 414.64
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.78
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MFC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Cryptococcus neoformans ATCC 90113 assessed as growth inhibition after 70-74 hrs by CLSI method
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3133991
- Molecule type: Small molecule
- Molecular weight: 587.72
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 138.2
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.2

## 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 MFC; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL572733
- Molecule type: Small molecule
- Molecular weight: 325.37
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 172
- LogP: -1.8
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phototoxicity against HUVEC assessed as cell viability at 0.5 uM preincubated for 4 hrs followed by 0.5 to 2 J/cm2 light irradiation and measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5C(C)OCCCCCC)c(C)c4CCC(=O)[O-])C(CCC(=O)[O-])=C3C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4241879
- Molecule type: Small molecule
- Molecular weight: 708.81
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 146.85
- LogP: 0.64
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.18

## 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: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C(C)OCCCCCC.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4244226
- Molecule type: Small molecule
- Molecular weight: 708.81
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 146.85
- LogP: 0.86
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as condensed chromatin at 100 to 800 ug/ml after 24 hrs by Hoechst 33258 staining-based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL3747579
- Molecule type: Small molecule
- Molecular weight: 687.78
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 159.52
- LogP: 1.22
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.27

## 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: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2062827
- Molecule type: Small molecule
- Molecular weight: 629.75
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.22
- LogP: 1.68
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2NCCc3cc(O)c(O)cc32)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5630264
- Molecular weight: 369.34
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.79
- LogP: 3.27
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2120; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccccc1)NCC2
- Properties:
- ChEMBL ID: CHEMBL5630646
- Molecular weight: 355.31
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.79
- LogP: 2.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-NASH activity in free fatty acid-induced nonalcoholic steatohepatitis model in human HepG2 cells assessed as reduction in intracellular lipid accumulation at 40 micromol/L incubated for 24 hrs by Oil Red O/ Hematoxylin staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C(=O)c2ccc(N(C)Cc3ccccc3)cc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5631039
- Molecular weight: 513.68
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 7.34
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.17

## 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: Cc1cc(/C=C/C(=O)c2ccc(N(C)Cc3ccccc3)cc2)cc(C)c1OC(C)(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5631179
- Molecular weight: 457.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 6.08
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1