jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Pancreatic cancer organoid
- Target type: 3D CELL CULTURE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5597066
- Molecular weight: 459.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.29
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32650; units nM; pChEMBL 4.49

## Query Molecule B
- Canonical SMILES: Cn1ccnc1C(=O)c1ccc(NC(=O)CC(C(=O)O)c2ccc(C(F)(F)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5597243
- Molecular weight: 445.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in human PBMC assessed as inhibition of PHA-induced IL-13 production after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## 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)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL2315001
- Molecule type: Unknown
- Molecular weight: 1136.49
- Heavy atoms: 80
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 17
- TPSA: 246.48
- LogP: 5.01
- Rotatable bonds: 12
- Ring count: 7
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to EP3 receptor in presence of HSA
- Assay organism: Homo sapiens
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1)NS(=O)(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL217991
- Molecule type: Small molecule
- Molecular weight: 539.68
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.47
- LogP: 6.59
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62; comment Antagonist

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL220802
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4)s3)cc12
- Properties:
- ChEMBL ID: CHEMBL1081426
- Molecule type: Small molecule
- Molecular weight: 378.51
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.51
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4cccc(C(F)(F)F)c4)s3)cc12
- Properties:
- ChEMBL ID: CHEMBL1080561
- Molecule type: Small molecule
- Molecular weight: 432.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.51
- LogP: 4.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Melanocortin MC4 radioligand binding (ligand: [125I] NDP-alpha-MSH)
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL633
- Preferred name: AMIODARONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 645.32
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 6.94
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13755; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: LNCaP
- 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]3OC1CC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=O)C(O)C(C)O1
- Properties:
- ChEMBL ID: CHEMBL408525
- Molecule type: Small molecule
- Molecular weight: 1363.44
- Heavy atoms: 97
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 24
- TPSA: 542.65
- LogP: -4.03
- Rotatable bonds: 33
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCN1CCN(C(=O)CN2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5218576
- Molecular weight: 836.05
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 159.88
- LogP: 4.94
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of protein tyrosine phosphatase 1b by colorimetric assay
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1oc(CCCCC(C)(C)O)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1215870
- Preferred name: NOCAPYRONE A
- Molecule type: Small molecule
- Molecular weight: 268.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.81

## 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: COc1oc(CCCCC(C)C)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1215876
- Preferred name: NOCAPYRONE B
- Molecule type: Small molecule
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ex vivo inhibition of human plasma Butyrylcholinesterase.
- Assay tissue: Plasma
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL122834
- Molecule type: Small molecule
- Molecular weight: 515.56
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 159.87
- LogP: 2.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL121810
- Preferred name: GANSTIGMINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 4.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC BAA-2452 assessed as loss of membrane fluid at 4 times of MIC incubated for 30 mins by FE-SEM analysis
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5170631
- Molecular weight: 1294.58
- Heavy atoms: 95
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 11
- TPSA: 451.3
- LogP: 1.94
- Rotatable bonds: 25
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.02

## 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: N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5209232
- Molecular weight: 1216.47
- Heavy atoms: 89
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 11
- TPSA: 451.3
- LogP: 0.63
- Rotatable bonds: 22
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP19 in human placental microsomes
- Assay organism: Homo sapiens
- Assay tissue: Placenta
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL1173260
- Molecule type: Small molecule
- Molecular weight: 279.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1670; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: CC(C)=C(c1ccncc1)c1ccc(-c2cccc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1173259
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 5.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of combretastatin A-4 resistant human HT-29 cells after 24 hrs by MTT assay
- 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: COc1cc(-c2ncn(C)c2-c2ccc3c(c2)c(Cl)cn3C)cc(Cl)c1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL3823772
- Molecule type: Small molecule
- Molecular weight: 452.77
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.21
- LogP: 5.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33.7; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ncn(C)c2-c2ccc3c(c2)c(Cl)cn3C)cc(Br)c1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL3824209
- Molecule type: Small molecule
- Molecular weight: 497.22
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.21
- LogP: 6.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AntiCryptosporidium parvum activity Compounds added at t0, IC 50 (uM)
- Assay organism: Cryptosporidium parvum
- Target name: Cryptosporidium parvum
- Target type: ORGANISM
- Target organism: Cryptosporidium parvum

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
- Properties:
- ChEMBL ID: CHEMBL3109011
- Molecule type: Small molecule
- Molecular weight: 353.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.05
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL1784973
- Molecule type: Small molecule
- Molecular weight: 450.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Agaricus bisporus tyrosinase assessed as reduction in diphenolase activity by measuring L-DOPA oxidation at 1.6 mM after 0 to 70 mins by UV-visible specroscopy
- Assay organism: Agaricus bisporus
- Target name: Mushroom tyrosinase
- Target type: PROTEIN FAMILY
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(/C=N/NC(N)=S)cc1
- Properties:
- ChEMBL ID: CHEMBL3190453
- Molecule type: Small molecule
- Molecular weight: 223.3
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.64
- LogP: 1.25
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.46

## 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: NC(=S)N/N=C/c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL1910220
- Molecule type: Small molecule
- Molecular weight: 258.14
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.41
- LogP: 1.62
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
- Assay organism: Homo sapiens
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL186616
- Molecule type: Small molecule
- Molecular weight: 486.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.42
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
- Properties:
- ChEMBL ID: CHEMBL186459
- Molecule type: Small molecule
- Molecular weight: 486.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.42
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Human Protein kinase C beta 2
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL52869
- Molecule type: Small molecule
- Molecular weight: 624.55
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 199.56
- LogP: 3.51
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL55890
- Molecule type: Small molecule
- Molecular weight: 588.49
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 182.49
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.34