jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of radioligand [3H]osanetant at human NK3 Y247F mutant expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL346178
- Preferred name: OSANETANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 606.64
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 7.42
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2203703
- Molecule type: Small molecule
- Molecular weight: 613.57
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.9
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Plasmodium falciparum C235 assessed as growth inhibition incubated for 5 days by SYBR Green I dye-based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: c1cnc(Nc2ncnc3ccc(-c4nccc(N5CCOCC5)n4)cc23)nc1
- Properties:
- ChEMBL ID: CHEMBL4160723
- Molecule type: Small molecule
- Molecular weight: 386.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 101.84
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5nccc(N6CCOCC6)n5)cc34)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4171096
- Molecule type: Small molecule
- Molecular weight: 543
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 85.29
- LogP: 6.04
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimitotic activity in human MCF7 cells assessed as upregulation of p53 protein expression at 4 uM after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(C)nc3ccc(OCCCCCC(=O)N[C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)cc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2443249
- Molecule type: Small molecule
- Molecular weight: 791.85
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 154.9
- LogP: 6.19
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCCOc3ccc5nc(C)n(-c6ccc(F)cc6)c(=O)c5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2443252
- Molecule type: Small molecule
- Molecular weight: 779.82
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 145.67
- LogP: 6.32
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: HCC 2998
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(F)cc2)CN(C(=O)C(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)C/C1=C\c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL2391207
- Molecule type: Small molecule
- Molecular weight: 676.67
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.76
- LogP: 6.7
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: C1=C2CNCC3=Cc4c(ccc5ccccc45)OC23Oc2ccc3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL4783328
- Molecule type: Unknown
- Molecular weight: 389.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 5.54
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Trypanosoma cruzi
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C=CC(C#CC#CC(O)CCCCCCCCCCOC(C)=O)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL252748
- Molecule type: Small molecule
- Molecular weight: 376.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.55
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC(O)C#CC#CC(CC)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL254431
- Molecule type: Small molecule
- Molecular weight: 306.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.84
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against 5-hydroxytryptamine 2A receptor
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL189118
- Molecule type: Small molecule
- Molecular weight: 472.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL194837
- Molecule type: Small molecule
- Molecular weight: 448.35
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.69
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 9.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL373742
- Preferred name: VASOPRESSIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1084.25
- Heavy atoms: 75
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 461.43
- LogP: -5.19
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL267405
- Molecule type: Small molecule
- Molecular weight: 1116.32
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 463.93
- LogP: -4.76
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat mu opioid receptor transfected in C6 cells by [35S]GTPgammaS binding assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3759831
- Molecule type: Protein
- Molecular weight: 695.86
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.95
- LogP: 2.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5.1; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3759294
- Molecule type: Protein
- Molecular weight: 694.88
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 205.74
- LogP: 1.67
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 8.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to stimulate peripheral prejunctional dopaminergic receptors by 50% inhibition of vasoconstrictor response to field stimulation in isolated perfused rabbit ear artery
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)CCc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL39845
- Molecule type: Small molecule
- Molecular weight: 221.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.06
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.76

## 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 EC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C1Cc2c(CCNCCc3ccc(O)cc3)ccc(O)c2N1
- Properties:
- ChEMBL ID: CHEMBL366579
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 81.59
- LogP: 1.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostatic activity against human A549 cells after 3 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@@H](F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4292112
- Molecule type: Small molecule
- Molecular weight: 403.8
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.54
- LogP: 3.09
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44600; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CSc1ncnc2c1c1cc(Cl)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
- Properties:
- ChEMBL ID: CHEMBL4288693
- Molecule type: Small molecule
- Molecular weight: 383.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.4
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-526427 from AMPA receptor in Sprague-Dawley rat fore brain by radioligand binding assay
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
- Properties:
- ChEMBL ID: CHEMBL275006
- Preferred name: GYKI-52466
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.2
- LogP: 2.77
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12600; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: Cc1cc(C2=NNC(=O)C(C)c3cc4c(cc32)OCCO4)ccc1N
- Properties:
- ChEMBL ID: CHEMBL411318
- Molecule type: Small molecule
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 2.33
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
- Assay organism: Clostridium botulinum
- Target name: Botulinum neurotoxin type A
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C(Nc1ccccn1)c1ccc2cccnc2c1O
- Properties:
- ChEMBL ID: CHEMBL3112884
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 4.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(NC(c2cccnc2)c2ccc3cccnc3c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3112915
- Molecule type: Small molecule
- Molecular weight: 399.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.34
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from rat muscarinic M3 receptor expressed in CHO cells
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL255523
- Molecule type: Small molecule
- Molecular weight: 363.93
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.39
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 74.8; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2449003
- Preferred name: ENDO-ATROPINE
- Molecule type: Small molecule
- Molecular weight: 289.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 1.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 9.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BuChE
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1\C2C=C(C)C[C@]1(N)CC(NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
- Properties:
- ChEMBL ID: CHEMBL382423
- Molecule type: Small molecule
- Molecular weight: 486.75
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 62.97
- LogP: 6.84
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30.8; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
- Properties:
- ChEMBL ID: CHEMBL208599
- Preferred name: HUPRINE X
- Molecule type: Small molecule
- Molecular weight: 298.82
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 4.86
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 2 hrs
- Assay organism: Rattus norvegicus
- Assay tissue: Testis
- Target name: 17-beta-hydroxysteroid dehydrogenase type 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4445467
- Molecule type: Unknown
- Molecular weight: 602.76
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.69
- LogP: 6.46
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4468509
- Molecule type: Unknown
- Molecular weight: 602.72
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.76
- LogP: 6.05
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.96