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: Bactericidal activity against Bacillus cereus assessed as inhibition of bacterial growth incubated for 72 hrs followed by culture growth in Todd-Hewitt agar medium and incubated for 24 hrs at 37 degC
- Assay organism: Bacillus cereus
- Target name: Bacillus cereus
- Target type: ORGANISM
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC[N+](C)(C)Cc1cc(C[N+](C)(C)C)cc(C[N+](C)(C)CCCCCCCCCC)c1.[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3585883
- Molecule type: Small molecule
- Molecular weight: 786.71
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 0.34
- Rotatable bonds: 24
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.1

## 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: CCCCCCCCCCCCCC[N+](C)(C)Cc1cc(C[N+](C)(C)C)cc(C[N+](C)(C)CCCCCCCCCCCCCC)c1.[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3585885
- Molecule type: Small molecule
- Molecular weight: 898.92
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 3.46
- Rotatable bonds: 32
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Taste receptor type 1 member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3718532
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 1.76
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- 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
- type Activity; comment Not Active
- type Activity; comment Not Active
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL171679
- Preferred name: ASPARTAME
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 294.31
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.72
- LogP: -0.31
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasmin using tosyl-Gly-Pro-Lys-pNA as substrate after 10 mins by UV/Vis photometry
- Assay organism: Homo sapiens
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4524734
- Molecule type: Unknown
- Molecular weight: 676.84
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 180.26
- LogP: 3.66
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@H](CCc2ccncc2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4462811
- Molecule type: Unknown
- Molecular weight: 640.81
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.13
- LogP: 3.61
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 9.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RWPE1 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RWPE-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCC(=O)N1CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3824359
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23150; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3822668
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC10 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
- Assay organism: Homo sapiens
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 198; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
- Properties:
- ChEMBL ID: CHEMBL5409567
- Molecular weight: 436.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Plasmodium falciparum Dd2 ATP4 assessed as increase in cytosolic [Na+] at 1 uM by fluorescence spectrometry
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)c(Cl)c1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12
- Properties:
- ChEMBL ID: CHEMBL3137631
- Molecule type: Small molecule
- Molecular weight: 433.78
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.41
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## 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: O=C(Nc1ccc(Cl)cc1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12
- Properties:
- ChEMBL ID: CHEMBL3137620
- Molecule type: Small molecule
- Molecular weight: 415.79
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.41
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at CBX7ChD (7 to 66 residues) expressed in human PC3 cells assessed as transcriptional derepression of p16INK4a at 50 to 250 uM after 12 hrs by qPCR method
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Chromobox protein homolog 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1C
- Properties:
- ChEMBL ID: CHEMBL3827805
- Molecule type: Small molecule
- Molecular weight: 505.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 114.48
- LogP: 2.14
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## 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: COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC
- Properties:
- ChEMBL ID: CHEMBL3827954
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.31
- LogP: 2.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Alkaline phosphatase, tissue-nonspecific isozyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1770
- Preferred name: LEVAMISOLE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 240.76
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16000; units nM; pChEMBL 4.8
- type Ki; relation =; value 93000; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: c1ccc([C@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1454
- Preferred name: LEVAMISOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 204.3
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
- Assay organism: Rattus norvegicus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1OC1c4[nH]c5c(OCc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL319964
- Molecule type: Small molecule
- Molecular weight: 520.63
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 77.95
- LogP: 5.15
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1OC1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL318414
- Molecule type: Small molecule
- Molecular weight: 490.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 5.24
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3094070
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 106.94
- LogP: 0.42
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50.3; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/C(=O)O.O=C(c1ccc(Cl)nc1)N1C[C@@H]2CNC[C@@H](C2)C1
- Properties:
- ChEMBL ID: CHEMBL3094095
- Molecule type: Small molecule
- Molecular weight: 381.82
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.83
- LogP: 1.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat brain acetylcholinesterase by colorimetric method
- Assay organism: Rattus norvegicus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL659
- Preferred name: GALANTAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 920; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: C=C[C@H]1[C@@H](/C(=C/O)C(=O)OC)C[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL452240
- Preferred name: TURBINATINE
- Molecule type: Small molecule
- Molecular weight: 530.57
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 164.94
- LogP: 0.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human enzalutamide-resistant LNCaP C4-2B cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP C4-2B
- Target name: LNCaP C4-2B
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL480099
- Molecule type: Small molecule
- Molecular weight: 204.18
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.3
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COC1=C(O)C(=O)c2c(O)cccc2[C@@]1(OC)[C@@H](C)C1=CC(=O)OC1
- Properties:
- ChEMBL ID: CHEMBL4786823
- Molecule type: Unknown
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293E
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL375302
- Molecule type: Small molecule
- Molecular weight: 284.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 235; units nM; pChEMBL 6.63; comment Antagonist

## Query Molecule B
- Canonical SMILES: Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL374562
- Molecule type: Small molecule
- Molecular weight: 270.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.11
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GST-tagged LSD1 demethylase activity using H3K4 peptide as substrate by MALDI-TOF analysis
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5279958
- Molecular weight: 534.62
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 173.14
- LogP: 0.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5270; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(C(=O)N2CCN(C(=O)c3cc(CN4CCN(C(=N)N)CC4)cc([N+](=O)[O-])c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5281939
- Molecular weight: 521.58
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 189.98
- LogP: 0.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT 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: C[C@H](N)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1269530
- Molecule type: Small molecule
- Molecular weight: 631.9
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.69
- LogP: 7.97
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4996; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CSCC[C@H](N)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4589332
- Molecule type: Unknown
- Molecular weight: 692.02
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.69
- LogP: 8.7
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.98