jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PSME1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Proteasome activator complex subunit 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 2.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 2566983.48; units nM; pChEMBL 2.59

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
- Target name: RAC-beta serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
- Properties:
- ChEMBL ID: CHEMBL1682553
- Molecule type: Small molecule
- Molecular weight: 292.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.9
- LogP: 3.09
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2511.89; units nM; pChEMBL 5.6; comment active

## Query Molecule B
- Canonical SMILES: O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1ccc(-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2003341
- Molecule type: Small molecule
- Molecular weight: 387.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mitochondrial membrane potential in human HT-29 cells after 3 hrs by JC-1 staining based fluorescence 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: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(OC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL451046
- Molecule type: Small molecule
- Molecular weight: 632.88
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.06
- LogP: 9.07
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## 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)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCO)[C@@H]1CC[C@@H](CO)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL119914
- Molecule type: Small molecule
- Molecular weight: 418.62
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 5.67
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CC)[C@@H]1CC[C@@H](CO)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL120644
- Molecule type: Small molecule
- Molecular weight: 402.62
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 6.69
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCOCC1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL374351
- Molecule type: Small molecule
- Molecular weight: 412.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.43
- LogP: 0.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL224641
- Molecule type: Small molecule
- Molecular weight: 426.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.2
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell stemness in human drug-tolerant MDA-MB-231/lapatinib cells assessed as inhibition of Kif4 expression at 20 uM after 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5094282
- Molecule type: Unknown
- Molecular weight: 1067.11
- Heavy atoms: 73
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 150.65
- LogP: 10.67
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## 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(OC(=O)CCCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1cc2c(o1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5079998
- Molecule type: Unknown
- Molecular weight: 919.38
- Heavy atoms: 65
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 188.21
- LogP: 9.22
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current at -80 mV holding potential by two electrode voltage clamp method
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4089727
- Molecule type: Small molecule
- Molecular weight: 1578.85
- Heavy atoms: 107
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 602.92
- LogP: -7.33
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.08

## 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: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4100403
- Molecule type: Small molecule
- Molecular weight: 1664.9
- Heavy atoms: 113
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 27
- TPSA: 689.1
- LogP: -9.62
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3600737
- Molecule type: Small molecule
- Molecular weight: 1088.28
- Heavy atoms: 79
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 11
- TPSA: 373.47
- LogP: 0.46
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3600840
- Molecule type: Protein
- Molecular weight: 1102.31
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 364.68
- LogP: 0.8
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc2cc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL5620090
- Molecular weight: 432.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.43
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: NC(=O)c1cc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CC5)CC3)cccc2s1
- Properties:
- ChEMBL ID: CHEMBL5618995
- Molecular weight: 434.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)NC(=N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5422677
- Molecular weight: 404.38
- Heavy atoms: 28
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 210.53
- LogP: -2.79
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4590; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CNC(=N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5405923
- Molecular weight: 346.34
- Heavy atoms: 24
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 184.23
- LogP: -3.32
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiallodynic activity in STZ-induced diabetic neuropathy pain Albino Swiss mouse model assessed as reduced tactile allodynia at 30 mg/kg, ip administered after 3 weeks of STZ stimulation and measured after 1 hr by von Frey test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccccc1Cl)c1sccc1C
- Properties:
- ChEMBL ID: CHEMBL4794776
- Molecule type: Unknown
- Molecular weight: 503.13
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 5.9
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.34

## 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: Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
- Properties:
- ChEMBL ID: CHEMBL4787407
- Molecule type: Unknown
- Molecular weight: 489.11
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 5.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thrombin-induced pig platelet aggregation measured for 5 mins
- Assay organism: Sus scrofa
- Assay cell type: Platelet
- Target name: Platelet
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL577670
- Molecule type: Protein
- Molecular weight: 549.63
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 144.31
- LogP: 3.28
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.18; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL607582
- Molecule type: Protein
- Molecular weight: 375.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.73
- LogP: 1.15
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
- Assay organism: Homo sapiens
- Target name: G protein-coupled receptor kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4464632
- Molecule type: Unknown
- Molecular weight: 443.47
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 147.05
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: C=CS(=O)(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4592746
- Molecule type: Unknown
- Molecular weight: 507.58
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 150.13
- LogP: 3.38
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human liver microsomes assessed as compound degradation incubated for 50 mins by LC/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL3939964
- Molecule type: Small molecule
- Molecular weight: 502.62
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 145.13
- LogP: 3.33
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4436748
- Preferred name: SR-318
- Molecule type: Unknown
- Molecular weight: 459.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.04
- LogP: 4.47
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chicken c-Src T338G mutant
- Assay organism: Gallus gallus
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL91867
- Molecule type: Small molecule
- Molecular weight: 381.23
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL285063
- Molecule type: Small molecule
- Molecular weight: 369.22
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 9