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 recombinant human IL2R/IL2-induced mouse 32D-beta cell proliferation preincubated for 30 mins with protein followed by cell addition measured after 2.5 days by Alamar blue reduction assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2nn(C)c(=O)c3ccccc23)n1C
- Properties:
- ChEMBL ID: CHEMBL4100969
- Molecule type: Small molecule
- Molecular weight: 492.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 121
- LogP: 2.56
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(I)cc1
- Properties:
- ChEMBL ID: CHEMBL4066448
- Molecule type: Small molecule
- Molecular weight: 630.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.7
- LogP: 5.33
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Propionibacterium acnes ATCC 6919 by micro-broth dilution method
- Assay organism: Cutibacterium acnes
- Target name: Cutibacterium acnes
- Target type: ORGANISM
- Target organism: Cutibacterium acnes

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1C(O)=C(C#N)C(=O)N1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL406158
- Molecule type: Small molecule
- Molecular weight: 288.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.33
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.93

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

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1C(O)=C(C#N)C(=O)N1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL272834
- Molecule type: Small molecule
- Molecular weight: 288.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.33
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Substance-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL100298
- Molecule type: Small molecule
- Molecular weight: 737.05
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.68
- LogP: 6.9
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3.98; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL100297
- Molecule type: Small molecule
- Molecular weight: 607.82
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.44
- LogP: 6.09
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
- Assay organism: Cavia porcellus
- Assay cell type: CHO-K1
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCC(CC)CN(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL4468796
- Molecule type: Unknown
- Molecular weight: 415.58
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.87
- LogP: 2.75
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.13; units nM; pChEMBL 9.9

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4567073
- Molecule type: Unknown
- Molecular weight: 453.67
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.64
- LogP: 4.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]12CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN([C@@H]3c5cc6c(cc5O[C@@H]3[C@H]1O)NC1=C(C(=O)OC)C[C@]35CCO[C@H]3CCN3CC[C@@]16[C@@H]35)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL4087281
- Molecule type: Small molecule
- Molecular weight: 794.9
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 160.52
- LogP: 4
- Rotatable bonds: 5
- Ring count: 12
- 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 = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CC[C@@]12CC(C(=O)OC)=C3N=C4C(=CC(=O)C(O)=C4OC)[C@@]34CCN([C@@H]3c5cc6c(cc5O[C@@H]3[C@H]1O)NC1=C(C(=O)OC)C[C@]3(CC)[C@@H]5O[C@@H]5CN5CC[C@@]16[C@@H]53)[C@H]42
- Properties:
- ChEMBL ID: CHEMBL4580115
- Molecule type: Unknown
- Molecular weight: 778.86
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 171.99
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 12
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HBL100 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HBL-100
- Target name: HBL-100
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCn1cc(C(=O)NCCCOC(=O)[C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2c2ccccc2)c(=O)c2ccc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL400265
- Molecule type: Small molecule
- Molecular weight: 623.11
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 129.06
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1370; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: C#CCn1cc(C(=O)NCCCOC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(=O)c2ccc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL400091
- Molecule type: Small molecule
- Molecular weight: 490.94
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.62
- LogP: 2.26
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA assessed as groove binding by measuring blue-shift in maximum emission intensity of compound by fluorescence spectroscopy
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: C[n+]1cc(-c2c3ccccc3c(-c3cc4ccccc4[n+](C)c3)c3ccccc23)cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4648973
- Molecule type: Unknown
- Molecular weight: 462.6
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 7.76
- LogP: 7.28
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 2
- Fraction Csp3: 0.06
- QED: 0.19

## 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: CCc1ccc2c(-c3cc[n+](C)cc3)c3ccccc3c(-c3cc[n+](C)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4644780
- Molecule type: Unknown
- Molecular weight: 390.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 7.76
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 2
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5-HT2C receptor expressed in mouse NIH/3T3 cells assessed as induction of IP3 formation after 0.5 hrs
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)-c1c(cnn1C[C@H](C)N)C2
- Properties:
- ChEMBL ID: CHEMBL4092042
- Molecule type: Small molecule
- Molecular weight: 243.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.07
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.51; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)-c1c(cnn1C[C@H](C)N)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4086240
- Molecule type: Small molecule
- Molecular weight: 271.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.07
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in human T47D cells assessed as caspase activation after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)cs1
- Properties:
- ChEMBL ID: CHEMBL374774
- Molecule type: Small molecule
- Molecular weight: 376.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.28
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL221997
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.51
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bcl-2-like protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL2030270
- Molecule type: Small molecule
- Molecular weight: 395.48
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.7
- LogP: 3.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37530; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL270646
- Molecule type: Small molecule
- Molecular weight: 841.02
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 142.91
- LogP: 6.96
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ribosomal subunit assembly in Escherichia coli assessed as accumulation of assembly-deffective particles between 50S and 20S regions after 60 mins by sucrose gradient fractionation
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL532
- Preferred name: ERYTHROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 733.94
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 193.91
- LogP: 1.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.24

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL130
- Preferred name: CHLORAMPHENICOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.13
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.7
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL90555
- Preferred name: VINCRISTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 824.97
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.17
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COC1O[C@H](C)[C@@H](C)c2c(C)c3c(c(O)c21)[C@@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)cc(c21)O3
- Properties:
- ChEMBL ID: CHEMBL1822980
- Preferred name: DICITRINOL B
- Molecule type: Small molecule
- Molecular weight: 426.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 5.6
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 assessed as inhibition of parasite growth
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn(C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3765188
- Molecule type: Small molecule
- Molecular weight: 598.75
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 103.96
- LogP: 5.98
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCO
- Properties:
- ChEMBL ID: CHEMBL3765581
- Molecule type: Small molecule
- Molecular weight: 412.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.36
- LogP: 3.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of plasma membrane electron transport pathway in human B1647 cells by WST1 reduction assay
- Assay organism: Homo sapiens
- Assay cell type: B1647
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(OC)cc43)n1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL515617
- Molecule type: Small molecule
- Molecular weight: 425.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.55
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(O)cc2/C1=C\c1cccc(/C=C2/C(=O)Nc3ccc(O)cc32)n1
- Properties:
- ChEMBL ID: CHEMBL476299
- Molecule type: Small molecule
- Molecular weight: 397.39
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 111.55
- LogP: 3.48
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HCT116 cells at 10'-5 M after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2436062
- Molecule type: Small molecule
- Molecular weight: 624.67
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 121.18
- LogP: 4.84
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.19

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2436061
- Molecule type: Small molecule
- Molecular weight: 629.09
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.95
- LogP: 5.48
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1