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 almond beta-glucosidase
- Assay organism: Prunus dulcis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL502396
- Molecule type: Small molecule
- Molecular weight: 269.3
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 91.18
- LogP: -0.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 96000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: COc1ccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL511581
- Molecule type: Small molecule
- Molecular weight: 269.3
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 91.18
- LogP: -0.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiproliferative against human chronic myelogenous K562 cell line
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(Br)C(=O)Nc1ccc2oc(C(=O)NCCNC(=O)c3cc(OCC4(c5ccc(-c6ccccc6)cc5)CC(=C)C(=O)O4)nn3C)cc2c1
- Properties:
- ChEMBL ID: CHEMBL371269
- Molecule type: Small molecule
- Molecular weight: 738.6
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 153.79
- LogP: 5.62
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: C=C(Br)C(=O)Nc1ccc2c(c1)cc(C(=O)O)n2C
- Properties:
- ChEMBL ID: CHEMBL443749
- Molecule type: Small molecule
- Molecular weight: 323.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 71.33
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)CC(C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5591994
- Molecular weight: 164.25
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.73

## 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: CC(=O)OCC(C)CC(C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5593711
- Molecular weight: 220.31
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reversal of reserpine-induced akinesia in Sprague-Dawley rat at 5 umol/kg, sc administered 18 hrs post reserpine challenge measured for 6 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2152759
- Molecule type: Small molecule
- Molecular weight: 552.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.72
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.4

## 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: CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl
- Properties:
- ChEMBL ID: CHEMBL1200411
- Preferred name: ROPINIROLE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.84
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.27
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 integrase by overall integration assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/c1ccc(O)c(O)c1/C(=C/c1ccc(O)c(O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL524273
- Molecule type: Small molecule
- Molecular weight: 358.3
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 155.52
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/c1ccc(O)c(O)c1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL507259
- Molecule type: Small molecule
- Molecular weight: 238.19
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 115.06
- LogP: 0.82
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tyrosine kinase in human PANC-1 cells
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=C(NC1=NN2C(=O)/C(=C\c3ccco3)N=C2S1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5408196
- Molecular weight: 344.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.27
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.4; units nM; pChEMBL 8.03

## Query Molecule B
- Canonical SMILES: N=c1cc(N)nc2sc(NC(=O)c3cccs3)nn12
- Properties:
- ChEMBL ID: CHEMBL5403883
- Molecular weight: 292.35
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.16
- LogP: 1.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ENPP1 (unknown origin) using cGAMP as substrate assessed as inhibition constant at pH 7.4
- Assay organism: Homo sapiens
- Target name: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL1783609
- Molecule type: Small molecule
- Molecular weight: 395.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.67
- LogP: 1.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5556506
- Molecular weight: 381.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.01
- LogP: 2.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for anticancer activity against 9L cells
- Assay organism: Rattus norvegicus
- Assay cell type: 9L
- Target name: 9L
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL123292
- Preferred name: CYCLOHEXIMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 281.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 1.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.76

## 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 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL169267
- Molecule type: Small molecule
- Molecular weight: 228.18
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.88
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: The compound was evaluated for prevention of the cytopathic effect of HIV-1 for cytopathicity of HIV-1RF in CEM-SS cells; NA= not active
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC=C(c1cc(Br)cc(C(=O)OC)c1OC)c1cc(Br)cc(C(=O)OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL111482
- Molecule type: Small molecule
- Molecular weight: 584.3
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 6.81
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.23

## 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 EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCC=C(c1cc(Cl)c(O)c(C(=O)NO)c1)c1cc(Cl)c(O)c(C(=O)NO)c1
- Properties:
- ChEMBL ID: CHEMBL113197
- Molecule type: Small molecule
- Molecular weight: 469.32
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 139.12
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced TNFalpha production in mouse at 5 mg/kg, po administered 24 hrs before LPS challenge relative to control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(C)c(NC(=O)c2cnc(NC(C)C)s2)c1
- Properties:
- ChEMBL ID: CHEMBL258201
- Molecule type: Small molecule
- Molecular weight: 332.43
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.12
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.79

## 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: CCCNc1ncc(C(=O)Nc2cc(C(=O)NCC)ccc2C)s1
- Properties:
- ChEMBL ID: CHEMBL255482
- Molecule type: Small molecule
- Molecular weight: 346.46
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.12
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Plk2 polo-box domain (unknown origin) assessed as inhibition of 5-carboxyfluorescein-Ahx-GPMQTS-pT-PKNG binding after 10 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)n1cc(CCNC(=O)CCCCCN2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](C(N)=O)CSCC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2380660
- Molecule type: Unknown
- Molecular weight: 1034.1
- Heavy atoms: 71
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 14
- TPSA: 375.67
- LogP: -1.49
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.05

## 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: CC(=O)n1cc(CCNC(=O)CCCCCN2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3cncn3CCCCCCCCc3ccccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](C(N)=O)CSCC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2380764
- Molecule type: Unknown
- Molecular weight: 1222.41
- Heavy atoms: 85
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 364.81
- LogP: 2.56
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human trypsin using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: Trypsin
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(N2CCN(c3ccc(C(=N)N)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL9126
- Molecule type: Small molecule
- Molecular weight: 322.42
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 106.22
- LogP: 1.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 513; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(N2CCCN(c3ccc(C(=N)N)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL269032
- Molecule type: Small molecule
- Molecular weight: 336.44
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 106.22
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL42644
- Molecule type: Small molecule
- Molecular weight: 404.94
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.1
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 129; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCN2C(=O)C3CCCCN3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL296713
- Molecule type: Small molecule
- Molecular weight: 372.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.33
- LogP: 1.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MMP-10 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
- Assay organism: Homo sapiens
- Target name: Stromelysin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5190158
- Molecular weight: 483.52
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 175.89
- LogP: 1.47
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1110; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL3670693
- Molecule type: Small molecule
- Molecular weight: 585.01
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 201.92
- LogP: 2.78
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human acetylcholinesterase after 30 mins by microplate reader-based Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2
- Properties:
- ChEMBL ID: CHEMBL395280
- Preferred name: HUPERZINE A
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 242.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.88
- LogP: 2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3759013
- Molecule type: Small molecule
- Molecular weight: 516.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 124.66
- LogP: 3.22
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.83