jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1466, AID1473, AID2293]
- Assay organism: Homo sapiens
- Target name: Lysosomal alpha-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2181095
- Molecule type: Small molecule
- Molecular weight: 385.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.79
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.81

## 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 Potency; value 4606.2; units nM; comment Active

## Query Molecule B
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN21
- Properties:
- ChEMBL ID: CHEMBL2219815
- Molecule type: Small molecule
- Molecular weight: 189.21
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: -2.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ALK4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2385600
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.1
- LogP: 2.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL502351
- Molecule type: Small molecule
- Molecular weight: 352.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 4.62
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ET-1 induced accumulation of inositol phosphates (IP-3) in rat skin fibroblasts
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL412460
- Molecule type: Protein
- Molecular weight: 1670.94
- Heavy atoms: 117
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 23
- TPSA: 604.31
- LogP: -2.78
- Rotatable bonds: 33
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL436884
- Molecule type: Protein
- Molecular weight: 1409.7
- Heavy atoms: 99
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 17
- TPSA: 456.32
- LogP: 1.79
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AbsAC40_uM
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Cholera Quorum: HTS for inducers of light production in the absence of autoinducers using BH1578 (luxS deficient, cqsA deficient) Measured in Microorganism System Using Plate Reader - 2132-01_Agonist_Dose_DryPowder_Activity_Set4. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3183473
- Molecule type: Small molecule
- Molecular weight: 295.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.94

## 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 AbsAC40_uM; relation =; value 2.89; units uM; comment active

## Query Molecule B
- Canonical SMILES: CCn1nnnc1NCc1cccc(N2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL3188872
- Molecule type: Small molecule
- Molecular weight: 272.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.87
- LogP: 1.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antihyperglycemic activity in Charles Foster-Wistar albino rat sucrose loaded model assessed as decrease of blood glucose level at 100 mg/kg, po administered 30 mins before glucose challenge measured up to 120 mins by glucometer
- Assay organism: Rattus norvegicus
- Assay tissue: Blood
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2C1
- Properties:
- ChEMBL ID: CHEMBL1163993
- Molecule type: Small molecule
- Molecular weight: 361.87
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 6.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1(O)CC(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)O1
- Properties:
- ChEMBL ID: CHEMBL1164012
- Molecule type: Small molecule
- Molecular weight: 374.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect on the transcription and release of thymidine kinase in a reporter-gene assay (RGA)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2CC[C@@H]1O2.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL314035
- Molecule type: Small molecule
- Molecular weight: 230.13
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.49
- LogP: -8.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
- Properties:
- ChEMBL ID: CHEMBL315040
- Molecule type: Small molecule
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: -0.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release
- 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: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL523622
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.06
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.43

## 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 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1835376
- Preferred name: LOBOPHYTUMIN C
- Molecule type: Small molecule
- Molecular weight: 272.48
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 6.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in BALB/c mouse xenografted with mouse 4T1 cells assessed as pathological changes in liver at 4 mg/kg, iv pre-tretaed for 24 hrs followed by 50 J/cm2 light irradiation and measured at day 22 post dose by hematoxylin and eosin staining based light microscopic analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Assay cell type: 4T1
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C(C)OCCCCCC.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4244226
- Molecule type: Small molecule
- Molecular weight: 708.81
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 146.85
- LogP: 0.86
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: COC(C)C1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(C)O
- Properties:
- ChEMBL ID: CHEMBL3623244
- Molecule type: Small molecule
- Molecular weight: 612.73
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 161.42
- LogP: 6.76
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Target name: Relaxin receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)N(C)c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3716649
- Molecule type: Small molecule
- Molecular weight: 428.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.6

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(-c2cccc(C(F)(F)F)c2)c1)c1ccccc1NC(=O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3719141
- Molecule type: Small molecule
- Molecular weight: 466.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 7.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL446452
- Preferred name: ARUNDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 31.58
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## 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 Drug uptake; comment Active
- type Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCCCCNc1cc(O[14CH3])cc2c(C)ccnc12.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216296
- Molecule type: Small molecule
- Molecular weight: 418.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.71
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MEC
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against oxygen glucose deprivation/reperfusion-induced Wistar rat cortical brain assessed as reduction in glutamate release by measuring minimal effective concentration
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C/C(=N\C1=Nc2ccccc2SC1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL5274798
- Molecular weight: 233.34
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.96
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## 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 MEC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)/C(C)=N/C1=Nc2ccccc2SC1
- Properties:
- ChEMBL ID: CHEMBL5270797
- Molecular weight: 289.45
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.96
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## 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: Cytotoxicity against human MCF-10A assessed as cell viability under hypoxia conditions measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- 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(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5070510
- Molecule type: Unknown
- Molecular weight: 385.23
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 97.54
- LogP: 2.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL601931
- Molecule type: Small molecule
- Molecular weight: 418.89
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.98
- LogP: 4.47
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CO/N=C1/C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1254024
- Molecule type: Small molecule
- Molecular weight: 471.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.23
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 8226/DOX40 cells after 48 hrs by luminometric analysis
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL507894
- Preferred name: DICERANDROL C
- Molecule type: Small molecule
- Molecular weight: 750.71
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 238.72
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## 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 IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@H](C)CC(O)=C2C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c3O)O[C@@]21CO
- Properties:
- ChEMBL ID: CHEMBL460126
- Preferred name: DICERANDROL A
- Molecule type: Small molecule
- Molecular weight: 666.63
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 226.58
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5085723
- Molecule type: Unknown
- Molecular weight: 385.23
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 97.54
- LogP: 2.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 162.5; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c(F)c(F)c(F)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL5092480
- Molecule type: Unknown
- Molecular weight: 406.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 97.54
- LogP: 1.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.71