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 FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP 90-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
- Properties:
- ChEMBL ID: CHEMBL467399
- Preferred name: BIIB021
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 318.77
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.74
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3901656
- Molecule type: Small molecule
- Molecular weight: 437.93
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.08
- LogP: 4.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 60 mins by Lanthascreen assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4574265
- Molecule type: Unknown
- Molecular weight: 511.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 85.42
- LogP: 5.57
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 543; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4442889
- Molecule type: Unknown
- Molecular weight: 597.72
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 94.65
- LogP: 7.3
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in aqueous solution
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
- Properties:
- ChEMBL ID: CHEMBL3263269
- Molecule type: Small molecule
- Molecular weight: 469.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.92
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: COC1COCCC1N[C@@H]1C[C@H]2SCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
- Properties:
- ChEMBL ID: CHEMBL3263261
- Molecule type: Small molecule
- Molecular weight: 485.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.69
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4862851
- Molecule type: Unknown
- Molecular weight: 496.38
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.05
- LogP: 2.41
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)Cn2ncc(F)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4855695
- Molecule type: Unknown
- Molecular weight: 445.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.05
- LogP: 1.25
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anthelmintic activity against Syphacia obvelata infected in mouse assessed as reduction in worm burden at 50 mg/kg, po bid for 5 days
- Assay organism: Syphacia obvelata
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc(F)c1)NN1CC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3276106
- Molecule type: Small molecule
- Molecular weight: 263.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 0.42
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.61

## 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: C1CNCCN1.O=C(O)CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3276110
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: -0.1
- Rotatable bonds: 5
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KG1a cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KG-1a
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CCC34CC4)C3(CC[C@@H]12)CC3
- Properties:
- ChEMBL ID: CHEMBL3765076
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.46
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc3c(N)nc4ncccc4n3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL474977
- Molecule type: Small molecule
- Molecular weight: 308.3
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.33
- LogP: 1.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 158; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL183
- Preferred name: 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX]
- Molecule type: Small molecule
- Molecular weight: 304.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL3115582
- Molecule type: Small molecule
- Molecular weight: 519.57
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 131.8
- LogP: 2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.29

## 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: O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(OCCF)cc3)CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL3115581
- Molecule type: Small molecule
- Molecular weight: 476.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.77
- LogP: 2.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2A6 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2A6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL503184
- Molecule type: Small molecule
- Molecular weight: 176.17
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 1.8
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7470; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: C#CCOc1cccc2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5289073
- Molecular weight: 200.19
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 1.8
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prolyl hydroxylase EGLN2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3935577
- Molecule type: Small molecule
- Molecular weight: 396.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.52
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7690; units nM; pChEMBL 5.11; comment 420532

## Query Molecule B
- Canonical SMILES: Fc1ccccc1-c1cccc2ncnn12
- Properties:
- ChEMBL ID: CHEMBL4082107
- Molecule type: Small molecule
- Molecular weight: 213.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.19
- LogP: 2.54
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SF268 cells at 10 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SF-268
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccc(Nc3nc(NCCO)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3747160
- Molecule type: Small molecule
- Molecular weight: 484.54
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 112.81
- LogP: 4.61
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(N4CCCC4)n3)ccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3746911
- Molecule type: Small molecule
- Molecular weight: 494.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.79
- LogP: 5.8
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc1C
- Properties:
- ChEMBL ID: CHEMBL5082587
- Molecule type: Unknown
- Molecular weight: 348.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.04
- LogP: 1.02
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 58.2; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: Cc1nc(C)c(NC(=O)Nc2ccccc2C(=O)O)nc1C
- Properties:
- ChEMBL ID: CHEMBL5092020
- Molecule type: Unknown
- Molecular weight: 300.32
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.21
- LogP: 2.74
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound concentration which displaces 50% of [125I]-labeled 2-5A probe bound to RNase L from mouse L cell extract
- Assay cell type: L
- Target name: 2-5A-dependent ribonuclease
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](OP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL608874
- Molecule type: Small molecule
- Molecular weight: 991.61
- Heavy atoms: 66
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 27
- TPSA: 495.75
- LogP: -3.54
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.04

## 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 IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](OP(=O)(O)O)O[C@@H]3n3cnc4c(N)ncnc43)O[C@@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL608875
- Molecule type: Small molecule
- Molecular weight: 991.61
- Heavy atoms: 66
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 27
- TPSA: 495.75
- LogP: -3.54
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity against muscarinic M3 receptor
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL311795
- Molecule type: Small molecule
- Molecular weight: 503.61
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 4.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 716; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL263555
- Molecule type: Small molecule
- Molecular weight: 517.64
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 5.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down modulation of sortilin expression in ERalpha-negative human MDA-MB-231 cells incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3ccccc23)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL5092871
- Molecule type: Unknown
- Molecular weight: 689.39
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.24
- LogP: 6.24
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- 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: C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CCc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL5086848
- Molecule type: Unknown
- Molecular weight: 632.29
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78
- LogP: 5.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1