jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibition of human ERBB2 in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, time-resolved fluorescence resonance energy transfer method
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## 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 AC50; relation =; value 6200; units nM; pChEMBL 5.21; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5432664
- Molecular weight: 965.07
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 367.2
- LogP: -0.08
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.26; units nM; pChEMBL 8.9

## Query Molecule B
- Canonical SMILES: C[C@H]1NC(=O)c2cc(N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5426684
- Molecular weight: 935.08
- Heavy atoms: 67
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 11
- TPSA: 350.08
- LogP: -0.4
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KMS26 cells assessed as reduction in cell viability incubated for 72 hrs by WST1 dye based assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4468739
- Molecule type: Unknown
- Molecular weight: 719.68
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 205.15
- LogP: 3.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62.3; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1Cn1cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3Cn3nnnc3Sc3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4591436
- Molecule type: Unknown
- Molecular weight: 1117.27
- Heavy atoms: 79
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 286.81
- LogP: 3.64
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAAH in mouse brain microsomes using OMP substrate by fluorescence based assay
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4204424
- Molecule type: Small molecule
- Molecular weight: 455.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 6.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL184238
- Preferred name: URB-597
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.42
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal Prolabel-tagged human Smurf-1 HECT domain expressed in HEK293 cells assessed as accumulation of Smurf-1 protein using chemiluminescent substrate after overnight incubation by beta-galactosidase complementation assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: E3 ubiquitin-protein ligase SMURF1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C)(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3903549
- Molecule type: Small molecule
- Molecular weight: 426.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.06
- LogP: 5.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3945602
- Molecule type: Small molecule
- Molecular weight: 440.59
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.06
- LogP: 5.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: IMR-32
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1N=C(c2ccco2)CC1c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1684779
- Molecule type: Small molecule
- Molecular weight: 298.3
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.27
- LogP: 2.71
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12330; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL2152336
- Molecule type: Small molecule
- Molecular weight: 305.42
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.86
- LogP: 5.22
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PD-1/PD-L1 interaction assessed as induction of PD-L1 dimerization incubated for 2 hrs by HTRF analysis
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](F)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL5399538
- Molecular weight: 643.11
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.25
- LogP: 7.11
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.01; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4071326
- Molecule type: Small molecule
- Molecular weight: 641.12
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 121.48
- LogP: 6.14
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase by colorimetric assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4083672
- Molecule type: Small molecule
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL260530
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.59
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20500; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL407420
- Molecule type: Small molecule
- Molecular weight: 419.48
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.05
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs by calcein AM staining-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(N)c(/N=N/c2ccncc2)c1N
- Properties:
- ChEMBL ID: CHEMBL3402060
- Molecule type: Small molecule
- Molecular weight: 217.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.47
- LogP: 1.39
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37700; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: CC(=O)n1nc(N)c(/N=N/c2ccc(O)cc2)c1N
- Properties:
- ChEMBL ID: CHEMBL3402063
- Molecule type: Small molecule
- Molecular weight: 260.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.88
- LogP: 1.83
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS CoV N-terminal his-tagged Main protease using Dabcyl-KTSAVLQSGFRKME-Edan peptide as substrate by fluorescence based analysis
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL497141
- Molecule type: Small molecule
- Molecular weight: 278.27
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.8
- LogP: 2.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(C)c2)ccc1N/N=C1\C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5291312
- Molecular weight: 872.89
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 352.44
- LogP: 3.48
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CRBN-mediated AGBL4-TRKB (unknown origin) fusion protein degradation expressed in human KM12 cells at 0.7 to 500 nM for 6 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: KM12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4798635
- Molecule type: Unknown
- Molecular weight: 814.88
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 174.68
- LogP: 3.84
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.14

## 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: O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4742649
- Molecule type: Unknown
- Molecular weight: 812.91
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 165.45
- LogP: 4.99
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate preincubated for 20 mins followed by substrate addition and measured after 1 hr by absorbance based analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75260; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3oc4cc(Br)cc(Br)c4c(=O)c3O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4745185
- Molecule type: Unknown
- Molecular weight: 589.26
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.51
- LogP: 6.19
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Pancreatic beta cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(NC(=O)Nc2cccc(Cl)c2)c2cc(Cl)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL377467
- Molecule type: Small molecule
- Molecular weight: 365.26
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.36
- LogP: 5.42
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3130; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC1(C)CC(NC(=O)Nc2ccc(Cl)cc2)c2cc(Br)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL425784
- Molecule type: Small molecule
- Molecular weight: 409.71
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.36
- LogP: 5.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifibrotic activity in C57BL/6 mouse model of bleomycin-induced lung fibrosis assessed as reduction in cross linked collagen level in lung at 60 mg/kg, po pre-treated 1 hr to 1 day before bleomycin injection and measured after 14 to 28 days by Masson's trichrome staining based assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.NCc1cc(Oc2cccc(C(=O)NCCn3cnnn3)c2)nc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4082808
- Molecule type: Small molecule
- Molecular weight: 443.82
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.84
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## 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: Cl.NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4059919
- Molecule type: Small molecule
- Molecular weight: 423.82
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 5.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1