jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: IgG receptor FcRn large subunit p51
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL443697
- Molecule type: Protein
- Molecular weight: 1513.81
- Heavy atoms: 106
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 20
- TPSA: 517.19
- LogP: -2.97
- Rotatable bonds: 41
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 31; units nM; pChEMBL 7.51
- type Kd; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL504003
- Molecule type: Protein
- Molecular weight: 1580.91
- Heavy atoms: 111
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 20
- TPSA: 550.41
- LogP: -2.39
- Rotatable bonds: 42
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.13
## 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 CYP-dependent metabolism after 60 mins by LC-UV-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2385091
- Molecule type: Small molecule
- Molecular weight: 383.88
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=C(O[C@H](Cn1ccnc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2386135
- Molecule type: Small molecule
- Molecular weight: 368.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 5.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rabbit muscle F-actin depolymerization at 50 to 100 uM incubated for 15 mins by spectrophotometric analysis
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Muscle tissue
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL411729
- Preferred name: CYTOCHALASIN B
- Molecule type: Small molecule
- Molecular weight: 479.62
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.86
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## 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: Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2
- Properties:
- ChEMBL ID: CHEMBL1231358
- Molecule type: Small molecule
- Molecular weight: 292.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.9
- LogP: 2.86
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MPEP from mGluR5 in rat brain membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc(C#Cc2cccc(C#N)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL201943
- Molecule type: Small molecule
- Molecular weight: 224.29
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.68
- LogP: 2.72
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.25; units nM; pChEMBL 9.6

## Query Molecule B
- Canonical SMILES: C=Cc1cncc(C#Cc2csc(C)n2)c1
- Properties:
- ChEMBL ID: CHEMBL202307
- Molecule type: Small molecule
- Molecular weight: 226.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 2.89
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
- Assay tissue: Cortex
- Target name: Norepinephrine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C/[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL103191
- Molecule type: Small molecule
- Molecular weight: 293.79
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 272; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: CCOC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL103291
- Molecule type: Small molecule
- Molecular weight: 295.81
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to angiotensin AT1 receptor in rat adrenal cortical membranes
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[n+]([O-])c2ccccc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL422954
- Molecule type: Small molecule
- Molecular weight: 452.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.34
- LogP: 3.89
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: CCCSC1=NS(=O)(=O)c2ccc(C(=O)O)cc2N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL268004
- Molecule type: Small molecule
- Molecular weight: 534.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 141.5
- LogP: 4.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
- Properties:
- ChEMBL ID: CHEMBL3665134
- Molecule type: Small molecule
- Molecular weight: 386.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.87
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.28; units nM; pChEMBL 9.56; comment 233641

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
- Properties:
- ChEMBL ID: CHEMBL3665135
- Molecule type: Small molecule
- Molecular weight: 386.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.87
- LogP: 2.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 9.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of kainate-induced currents of rat ionotropic glutamate receptor AMPA expressed in Xenopus laevis oocytes
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Glutamate receptor ionotropic, AMPA
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL371789
- Molecule type: Small molecule
- Molecular weight: 433.64
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 108.28
- LogP: 1.72
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL192429
- Molecule type: Small molecule
- Molecular weight: 495.71
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 108.28
- LogP: 3
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KMS-21BM cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: KMS-21BM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5268484
- Molecular weight: 451.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.79
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant 6XHis-tagged TNKS1 (1091 to 1325) (unknown origin) after 60 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase tankyrase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21
- Properties:
- ChEMBL ID: CHEMBL3099719
- Molecule type: Small molecule
- Molecular weight: 455.49
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC1(C)OC(=O)N([C@H]2CC[C@H](c3ccc(N)nc3)CC2)[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3098146
- Molecule type: Small molecule
- Molecular weight: 365.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.45
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 enriched ACE2 cells assessed as reduction in viral growth
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4802135
- Preferred name: NIRMATRELVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.4
- LogP: 1.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4480; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
- Properties:
- ChEMBL ID: CHEMBL4777223
- Preferred name: PF-00835231
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 472.54
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 149.62
- LogP: 0.89
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDE4B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3218036
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3430; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL3218039
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human Daudi cells assessed as reduction in cell viability measured for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Daudi
- Target name: Daudi
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5555140
- Molecular weight: 423.54
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 95.15
- LogP: 3.33
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.3

## 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: Nc1ccccc1NC(=O)c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5564939
- Molecular weight: 400.51
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 80.04
- LogP: 5.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HL60 cells assessed as accumulation at S phase at 25 uM incubated for 48 hrs by flow cytometry (Rvb = 45.29 +/- 1.23%)
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171692
- Molecule type: Small molecule
- Molecular weight: 440.38
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.21

## 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: CCCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171693
- Molecule type: Small molecule
- Molecular weight: 468.43
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLM14 cells after 3 days by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-14
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2216870
- Preferred name: IDELALISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 415.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.38
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CCC(=O)N1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3942643
- Molecule type: Small molecule
- Molecular weight: 549.66
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 119.05
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.21