jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ATAD2 (unknown origin) by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: ATPase family AAA domain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1CNC[C@H](OCC2CCC(F)(F)CC2)[C@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4216094
- Molecule type: Small molecule
- Molecular weight: 527.62
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.16
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.42

## 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 Kd; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4206758
- Molecule type: Small molecule
- Molecular weight: 527.62
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.16
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells at antiproliferative IC50 incubated for 6 hrs by fluorescence microscopy based TUNEL DNA fragmentation assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(CO)CCC[C@]2(C)c3cc4c(cc3C(=O)C[C@@H]12)C(=O)C=CC4=O
- Properties:
- ChEMBL ID: CHEMBL3581855
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 3.26
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.85

## 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@]1(CO)CCC[C@@H]2c3cc4c(cc3C=C[C@H]21)C(=O)C=CC4=O
- Properties:
- ChEMBL ID: CHEMBL1917936
- Preferred name: NEOPETROSIQUINONE B
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PARP1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2C(=O)NNC4=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3617772
- Molecule type: Small molecule
- Molecular weight: 338.34
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 86.02
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.64; units nM; pChEMBL 8.18

## Query Molecule B
- Canonical SMILES: CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1173055
- Preferred name: RUCAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.92
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC8 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCNC(=O)c1ccc(NC(=O)NC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4634798
- Molecule type: Unknown
- Molecular weight: 585.58
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 148.66
- LogP: 5
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 967; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: O=C(NO)c1cccc(-c2nc(CSc3ccccc3)n[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4636994
- Molecule type: Unknown
- Molecular weight: 326.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 29213 at 64 ug/mL after 24 hrs by broth microdilution assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(Br)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL459124
- Molecule type: Small molecule
- Molecular weight: 365.22
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.8

## 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: COc1ccc(/C=C\c2cc(F)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL459057
- Molecule type: Small molecule
- Molecular weight: 428.26
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.11
- LogP: -3.76
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Cholecystokinin CCKA radioligand binding (ligand: [3H] L-364,718)
- Assay cell type: 1321-N1
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL932
- Preferred name: DIPYRIDAMOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 504.64
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 145.44
- LogP: -0.02
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.31

## 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 IC50; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL277474
- Preferred name: ANTIPYRINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 188.23
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 26.93
- LogP: 1.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Luminescence assay for the detection of hydrogen peroxide activity in the absence of ALR and DTT, at dose Measured in Biochemical System Using Plate Reader - 2036-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1518540
- Molecule type: Small molecule
- Molecular weight: 269.26
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.79
- LogP: 2.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 58810; units nM; pChEMBL 4.23; comment active

## Query Molecule B
- Canonical SMILES: CCN1C=Nc2cccc3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL1422739
- Molecule type: Small molecule
- Molecular weight: 196.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 15.6
- LogP: 3.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL2419652
- Molecule type: Small molecule
- Molecular weight: 591.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.54
- LogP: 5.57
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2419676
- Molecule type: Small molecule
- Molecular weight: 631.71
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 115.77
- LogP: 6.6
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C2CCCCC2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3793218
- Molecule type: Small molecule
- Molecular weight: 565.71
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 120.19
- LogP: 3.97
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.43

## 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 Ki; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCC2)C2CCCCC2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3792567
- Molecule type: Small molecule
- Molecular weight: 515.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 120.19
- LogP: 3.28
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation at human A1 receptor expressed in CHO cells assessed as enhancement of R-PIA-mediated inhibition of forskolin-stimulated cAMP accumulation after 30 mins by Alpha-Screen assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1-c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2086975
- Molecule type: Small molecule
- Molecular weight: 395.83
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.09
- LogP: 6.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## 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: Cc1sc(N)c(C(=O)c2ccccc2)c1-c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2086974
- Molecule type: Small molecule
- Molecular weight: 361.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.09
- LogP: 5.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of C-terminal 6-histidine tagged human TRIOGEF1 (R1232 to T1550 residues) expressed in Escherichia coli assessed as reduction in nucleotide exchange efficiency at 20 to 60 uM by N-methylanthraniloyl-GDP fluorescence based nucleotide exchange assay
- Assay organism: Homo sapiens
- Target name: Triple functional domain protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1ccc(Cl)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL4744468
- Molecule type: Unknown
- Molecular weight: 392.91
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.85
- LogP: 2.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.87

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1ccc(Cl)c(Cl)c1)C2
- Properties:
- ChEMBL ID: CHEMBL4752328
- Molecule type: Unknown
- Molecular weight: 427.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.85
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B2 stably expressed in G-402 cells
- Assay organism: Homo sapiens
- Assay cell type: G-402
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nccc1-c1cncc(N2CCc3cc(Cl)ccc3C2=O)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5562986
- Molecular weight: 373.24
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: Cn1cc(C(=O)N2CC(Oc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)cn1
- Properties:
- ChEMBL ID: CHEMBL4635011
- Molecule type: Unknown
- Molecular weight: 451.91
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.56
- LogP: 3.27
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Chitotriosidase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@H]1C[C@H]2CN(C3CCN(c4ccccn4)CC3)[C@@H](Cc3ccc(Cl)cc3)CN2C1
- Properties:
- ChEMBL ID: CHEMBL5568720
- Molecular weight: 426.99
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 42.84
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14400; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: CC(C)(O)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
- Properties:
- ChEMBL ID: CHEMBL5542422
- Molecular weight: 429.99
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.83
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha-induced IP10 production
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NC[C@](C)(O)CO)cnc12
- Properties:
- ChEMBL ID: CHEMBL4279883
- Molecule type: Small molecule
- Molecular weight: 436.42
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 133.04
- LogP: 1.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## 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: C[C@](O)(CO)CNc1cc(Nc2cccc(-c3ccc(C(F)(F)F)cc3F)c2)nn2c(C(N)=O)cnc12
- Properties:
- ChEMBL ID: CHEMBL4290130
- Molecule type: Small molecule
- Molecular weight: 518.47
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 137.8
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL1630117
- Molecule type: Small molecule
- Molecular weight: 504.91
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.51
- LogP: 6.12
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7700; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1)NO
- Properties:
- ChEMBL ID: CHEMBL1630108
- Molecule type: Small molecule
- Molecular weight: 547.01
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.37
- LogP: 6.99
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.72