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 recombinant His-tagged PARP1 autoparsylation expressed in sf21 cells using NAD and biotinylated NAD incubated for 150 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
- Properties:
- ChEMBL ID: CHEMBL3806049
- Molecule type: Small molecule
- Molecular weight: 438.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 105.88
- LogP: 2.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(=O)[nH]c(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)nn12
- Properties:
- ChEMBL ID: CHEMBL3805627
- Molecule type: Small molecule
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.49
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonism of angiotensin-II mediated contraction of rabbit aortic rings expressed as pA2 (in vitro)
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Angiotensin II receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1nn(CC(=O)OC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL307310
- Molecule type: Small molecule
- Molecular weight: 489.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 120.58
- LogP: 3.62
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 79.43; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CCCCc1nn(C(CC(=O)OCC)C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL308416
- Molecule type: Small molecule
- Molecular weight: 579.66
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 137.65
- LogP: 4.66
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: SNB-19
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@H]2O[C@H]([C@@H](O)c3ccccc3)[C@H](O)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL449995
- Molecule type: Small molecule
- Molecular weight: 250.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 0.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## 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: CC(=O)O[C@@H](C)[C@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4126988
- Molecule type: Small molecule
- Molecular weight: 230.22
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: -0.62
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells after 72 hrs by EZ-Cytox colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC1c2ccccc2-c2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccccc3)c21
- Properties:
- ChEMBL ID: CHEMBL5182941
- Molecular weight: 403.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 6.5
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24800; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FLIPR Assay : FLIPR assay using orexin receptor.
- Assay organism: Homo sapiens
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3669503
- Molecule type: Small molecule
- Molecular weight: 411.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.12
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3056; units nM; pChEMBL 5.51; comment 219456

## Query Molecule B
- Canonical SMILES: CC(=N)OC(=N)c1ccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3669517
- Molecule type: Small molecule
- Molecular weight: 470.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.26
- LogP: 4.38
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi SN3 epimastigote forms incubated for 72 hrs by hemocytometry
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCN(Cc2cccc(F)c2)CC1)c1csc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4758957
- Molecule type: Unknown
- Molecular weight: 382.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53900; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4764112
- Molecule type: Unknown
- Molecular weight: 402.92
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 5.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: MDA-MB-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1258517
- Preferred name: PKI-179
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 488.55
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 117.63
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.56

## 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: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL1201182
- Preferred name: TEMSIROLIMUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1030.3
- Heavy atoms: 73
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 241.96
- LogP: 5.72
- Rotatable bonds: 10
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D2 receptor
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC1CCc2ccc(/N=C/N(C)Cc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL240025
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.9
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CN(/C=N/c1ccc2c(c1)C(O)CC2)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL392888
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.83
- LogP: 3.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of SREBP1c expression in RjOrl:Swiss (CD-1) mouse assessed as increase in mRNA expression in liver at 10 mg/kg, po single dose measured after 3 hrs by quantitative real-time PCR analysis relative to control
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
- Properties:
- ChEMBL ID: CHEMBL4855847
- Molecule type: Unknown
- Molecular weight: 429.32
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 6.06
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## 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=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4862605
- Molecule type: Unknown
- Molecular weight: 375.26
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Hydroxycarboxylic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1cc(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4632359
- Molecule type: Unknown
- Molecular weight: 414.89
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.56
- LogP: 5.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51; units nM; pChEMBL 7.29
- type IC50; relation =; value 65; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL573
- Preferred name: NIACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 0.78
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF1 mouse assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(=O)c3cc(CN4CCN(c5ccccc5OC)CC4)ccc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL2401938
- Molecule type: Small molecule
- Molecular weight: 430.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.15
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## 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: COc1ccc2c(=O)c3cc(CN4CCN(Cc5ccccc5)CC4)ccc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL2401937
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.92
- LogP: 4.27
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The inhibition of DGAT-1 activity can be assessed in intestinal microsome preparations by monitoring the incorporation of radiolabeled fatty acyl-CoA into DAG.Methods: Commercial microsomal preparations containing 60 ug of protein are incubated in assay buffer [20 uM 1,2-didecanloyl glycerol, 5 uM 14C decanoyl-CoA, 5 mM MgCl2, 0.4% BSA, 0.1% dimethyl sulfoxide (DMSO), 50 mM HEPES-pH 7.5] in the presence of varying concentrations of inhibitors that are dispensed from 100% DMSO stock solutions. Final assay volumes are 200 uL. Reactions are carried out for 45 minutes in 96-well polystyrene microtiter plates at ambient temperature. Following the ambient temperature incubation, assay mixtures are applied to a 96-well filter plate (Catalog # MSHVN4510, Millipore Inc.; Billerica, Mass.) under vacuum. The filter plate is pre-equilibrated with 100 uL of 70% ethanol followed by 200 uL of assay buffer. Filters are dried, removed and placed in scintillation vials with 4 mL of scintillation cocktail (Catalog #6013329; PerkinElmer Inc.; Waltham, Mass.). De novo 14C-TAG formed in the assay and trapped on the filters is quantified with use of a liquid scintillation counter (Model # LS6500 Beckman Coulter, Inc.; Fullerton, Calif.). The IC50 is defined as the concentration of compound that results in a 50% reduction in TAG synthesis.
- Target name: Diacylglycerol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CP(=O)(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5949749
- Molecular weight: 462.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 6.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 928174

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CP(=O)(O)c3cccs3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5778615
- Molecular weight: 496.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.69
- LogP: 5.28
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against EMT6 murine cell line
- Assay organism: Mus musculus
- Assay cell type: EMT6
- Target name: EMT6
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(C(=O)C3CN(CCl)c4cc(NC(=O)OCc5ccn(C)c5[N+](=O)[O-])c5ccccc5c43)[nH]c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL152056
- Molecule type: Small molecule
- Molecular weight: 648.07
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 150.19
- LogP: 6.33
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: COc1cc2cc(C(=O)C3CN(CCl)c4cc(NC(=O)OCc5ncn(C)c5[N+](=O)[O-])c5ccccc5c43)[nH]c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL347509
- Molecule type: Small molecule
- Molecular weight: 649.06
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 163.08
- LogP: 5.72
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AR transcriptional activity in AR-positive human 22Rv1 cells harboring ARE14 construct assessed as suppression of PSA expression at 10 uM after 24 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2105738
- Preferred name: GALETERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 388.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 5.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.63

## 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: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to His6-fused BRDT BD2 (unknown origin) assessed as dissociation constant in PBS incubated for 1 hrs by biolayer interferometry analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain testis-specific protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
- Properties:
- ChEMBL ID: CHEMBL5206088
- Molecular weight: 555.65
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.28
- LogP: 7.62
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## 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 Kd; relation =; value 38.8; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCC4)[nH]3)oc12
- Properties:
- ChEMBL ID: CHEMBL5204783
- Molecular weight: 569.68
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.28
- LogP: 8.01
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 6.71