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 human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging method
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL2070045
- Molecule type: Small molecule
- Molecular weight: 369.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.85
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL2070048
- Molecule type: Small molecule
- Molecular weight: 383.88
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.85
- LogP: 4.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to RXRalpha-LBD (unknown origin) measured up to 120 sec by surface plasma resonance method
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2220442
- Preferred name: FLUVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 411.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 82.69
- LogP: 4.63
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 11040; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/C=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4061160
- Molecule type: Small molecule
- Molecular weight: 385.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 6.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL2431433
- Molecule type: Small molecule
- Molecular weight: 418.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.11
- LogP: 5.47
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: COc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL2431434
- Molecule type: Small molecule
- Molecular weight: 437.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.31
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAAH in rat brain microsomes using OMP substrate by fluorescence based assay
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4216368
- Molecule type: Small molecule
- Molecular weight: 410.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.82
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
- Assay organism: Streptococcus pyogenes M1 GAS
- Target name: Streptokinase A
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus pyogenes serotype M1

## Reference Molecule A
- Canonical SMILES: O=C(CSc1ccncc1)N1c2ccccc2Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1393925
- Molecule type: Small molecule
- Molecular weight: 350.47
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 33.2
- LogP: 5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 83591; units nM; pChEMBL 4.08; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)N/N=C1\CC(c2ccccc2)Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1435608
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 4.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of APMA activated recombinant human full length MMP2 expressed in mouse cells using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate by fluorescence spectrophotometric method
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4167357
- Molecule type: Small molecule
- Molecular weight: 443.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.18
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL497985
- Molecule type: Small molecule
- Molecular weight: 441.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.01
- LogP: 1.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX1
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CO)C=Cc2cc(O)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL232615
- Molecule type: Small molecule
- Molecular weight: 192.21
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Catechol O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
- Properties:
- ChEMBL ID: CHEMBL1089318
- Preferred name: OPICAPONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 413.17
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 149.46
- LogP: 3.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.5; units nM; pChEMBL 8.82
- type Ki; relation =; value 15.85; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Cc1nn(C)cc1-c1cc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL3289430
- Molecule type: Small molecule
- Molecular weight: 162.2
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.5
- LogP: 1.12
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human CCRF-CEM cells assessed as reduction in Bcl-2 expression at 5 time of IC50 incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c(C(F)(F)F)cc(=O)oc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5542480
- Molecular weight: 574.72
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.51
- LogP: 8.41
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.36

## 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: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c(C(F)(F)F)cc(C(=O)OC)c(C(=O)OC)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5557234
- Molecular weight: 672.82
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 9.03
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity incubated for 30 mins by spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNC(=O)Oc1ccc3c(c1)CN1CCc4ccccc4C1N3C)O2
- Properties:
- ChEMBL ID: CHEMBL5090856
- Molecule type: Unknown
- Molecular weight: 640.83
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.37
- LogP: 6.37
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9332.54; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)NCCCCNC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5084655
- Molecule type: Unknown
- Molecular weight: 556.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.37
- LogP: 4.61
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Coxsackievirus A9
- Target type: ORGANISM
- Target organism: Coxsackievirus A9

## Reference Molecule A
- Canonical SMILES: O=C1N(CCCCCOc2ccc(Br)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL46646
- Molecule type: Small molecule
- Molecular weight: 404.31
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 4.34
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: O=C1N(CCCCCOc2ccc(-c3ccccc3)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL46381
- Molecule type: Small molecule
- Molecular weight: 401.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 5.24
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at NPFFR2 expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP accumulation at up to 100 uM after 30 mins
- Assay cell type: HEK-293T
- Target name: Neuropeptide FF receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL376756
- Preferred name: KISSPEPTIN-10
- Molecule type: Protein
- Max clinical phase: 3
- Molecular weight: 1302.46
- Heavy atoms: 94
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 16
- TPSA: 535.34
- LogP: -4
- Rotatable bonds: 38
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.01

## 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: CC(C)C[C@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL472833
- Molecule type: Small molecule
- Molecular weight: 781.93
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 6
- TPSA: 237.18
- LogP: 2.94
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-aggregatory activity in human platelet rich plasma assessed as inhibition of ADP-induced platelet shape change
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3747704
- Molecule type: Small molecule
- Molecular weight: 1109.17
- Heavy atoms: 64
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 28
- TPSA: 389.94
- LogP: -11.69
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## 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: CNc1nc(SC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(NC)nc(SC)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3746852
- Molecule type: Small molecule
- Molecular weight: 1109.17
- Heavy atoms: 64
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 28
- TPSA: 361.96
- LogP: -11.55
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiaggregating activity in Homo sapiens (human) platelet rich plasma assessed as inhibition of arachidonic acid-induced platelet aggregation at 1 uM incubated for 4 min prior to arachidonic acid-induction measured for 5.5 min by turbidometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)[n+]2cccc(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)cc(OC)c1OC.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2263086
- Molecule type: Small molecule
- Molecular weight: 532.42
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.19
- LogP: 0.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## 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: Cl.O=C(c1cccnc1)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL2263080
- Molecule type: Small molecule
- Molecular weight: 338.24
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.44
- LogP: 3.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1