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: In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132H homodimer enzyme is diluted to 0.12 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol) containing 5 μM NADPH and 37.5 μM NADP; 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 60 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: IDH1-R132C homodimer enzyme is diluted to 0.19 μg/ml in 40 μl of Assay Buffer (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA) containing 5 uM NADPH and 28.75 uM NADP. The concentration of alpha-ketoglutarate in the Substrate Buffer is 1 mM.
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4278901
- Molecule type: Small molecule
- Molecular weight: 494.35
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.44
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## 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 550; units nM; pChEMBL 6.26; comment 534016

## Query Molecule B
- Canonical SMILES: C[C@@H](Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4282949
- Molecule type: Small molecule
- Molecular weight: 486.3
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.44
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL2048503
- Molecule type: Small molecule
- Molecular weight: 368.34
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: -0.56
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64190; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2048506
- Molecule type: Small molecule
- Molecular weight: 594.57
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 200.28
- LogP: 4.03
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(F)cc3F)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3740257
- Molecule type: Small molecule
- Molecular weight: 442.86
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.3
- LogP: 5.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2270; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(C)cc3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3741796
- Molecule type: Small molecule
- Molecular weight: 420.9
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.3
- LogP: 5.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PTP1B expressed in Escherichia coli using p-nitrophenol as substrate preincubated with substrate for 5 mins followed by enzyme addition
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(Cc1cc2c(O)c(c1)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4540813
- Molecule type: Unknown
- Molecular weight: 1113.08
- Heavy atoms: 72
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 230.12
- LogP: 11.81
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: O=P(O)(Cc1cc2c(O)c(c1)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2(=O)=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4569405
- Molecule type: Unknown
- Molecular weight: 1241.07
- Heavy atoms: 80
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 366.68
- LogP: 6.54
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cloned CA1 by CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL445517
- Molecule type: Small molecule
- Molecular weight: 314.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.87
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL513185
- Molecule type: Small molecule
- Molecular weight: 330.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.1
- LogP: 1.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The binding affinity was measured on muscarine M1 receptor using [3H]- pirenzepine as radioligand.
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL46
- Preferred name: ONDANSETRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.82
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O
- Properties:
- ChEMBL ID: CHEMBL2103778
- Preferred name: CILANSETRON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 319.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.82
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of radiolabeled somatostatin-14 binding to human recombinant SSTR5
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CCCCCN)N(Cc2ccc3ccccc3c2)C[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3589941
- Molecule type: Small molecule
- Molecular weight: 484.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.16
- LogP: 3.34
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## 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 Ki; relation =; value 7700; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: NCCCCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3589940
- Molecule type: Small molecule
- Molecular weight: 358.48
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 89.95
- LogP: 1.63
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
- Target name: LIM domain kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2Nc2nnc(I)cc21
- Properties:
- ChEMBL ID: CHEMBL1977346
- Molecule type: Small molecule
- Molecular weight: 338.11
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5; comment active

## Query Molecule B
- Canonical SMILES: Cc1nn(C)c(C)c2cc([N+](=O)[O-])cc1-2
- Properties:
- ChEMBL ID: CHEMBL1999632
- Molecule type: Small molecule
- Molecular weight: 205.22
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.96
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pD2
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at 5HT3 receptor in guinea pig thoracic aorta assessed as positive contractility potency at 100 uM
- Assay organism: Cavia porcellus
- Assay tissue: Thoracic aorta
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
- Properties:
- ChEMBL ID: CHEMBL523716
- Molecule type: Small molecule
- Molecular weight: 342.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.39
- LogP: 1.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## 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 pD2; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL523497
- Molecule type: Small molecule
- Molecular weight: 328.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.08
- LogP: 1.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in BALB/c mouse eosinophils
- Assay organism: Mus musculus
- Target name: Probable C-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(C)=O)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
- Properties:
- ChEMBL ID: CHEMBL249854
- Molecule type: Small molecule
- Molecular weight: 529.68
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.64
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
- Properties:
- ChEMBL ID: CHEMBL250689
- Molecule type: Small molecule
- Molecular weight: 465.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 5.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)C(=O)C(=O)N2CCCn1cc(Cn2ccc(=O)n(Cc3cn(CCCN4C(=O)C(=O)c5cc(C)ccc54)nn3)c2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2153410
- Molecule type: Small molecule
- Molecular weight: 676.69
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 180.18
- LogP: 1.15
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63670; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)C(=O)C(=O)N2CCn1cc(Cn2ccc(=O)n(Cc3cn(CCN4C(=O)C(=O)c5cc(C)ccc54)nn3)c2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2153402
- Molecule type: Small molecule
- Molecular weight: 648.64
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 180.18
- LogP: 0.37
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity of compound was tested against HT-29 cell line (colon carcinoma) after incubation for 24 hour
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL1563
- Preferred name: DAUNORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 563.99
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 185.84
- LogP: 1.45
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)OC1CC(NC(=O)OCCS(=O)(=O)c2ccccc2)C(O)C(C)O1
- Properties:
- ChEMBL ID: CHEMBL274803
- Molecule type: Small molecule
- Molecular weight: 751.81
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 212.06
- LogP: 3.72
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human blood platelet c-AMP phosphodiesterase
- Assay organism: Homo sapiens
- Target name: Phosphodiesterase 3
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
- Properties:
- ChEMBL ID: CHEMBL760
- Preferred name: ANAGRELIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 256.09
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.7
- LogP: 1.93
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 82; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
- Properties:
- ChEMBL ID: CHEMBL12831
- Preferred name: IMAZODAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 240.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.28
- LogP: 1.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL348564
- Molecule type: Small molecule
- Molecular weight: 380.96
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 4.09
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL154309
- Molecule type: Small molecule
- Molecular weight: 380.96
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 4.09
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9.6