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 FLAG-tagged wild type human PRMT3 expressed in HEK293 cells assessed as decrease in exogenous H4R3 dimethylation level using GFP-tagged histone H4 as substrate after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Protein arginine N-methyltransferase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC(=O)N1CCCC1)Nc1cc2ccncc2cc1F
- Properties:
- ChEMBL ID: CHEMBL4077534
- Molecule type: Small molecule
- Molecular weight: 316.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.33
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 134; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1
- Properties:
- ChEMBL ID: CHEMBL4072005
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.33
- LogP: 1.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG by electrophysiology assay
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2022867
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 4.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## 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 IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: COc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL2023457
- Molecule type: Small molecule
- Molecular weight: 301.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ABCG2 (unknown origin) by flow cytometry
- Assay organism: Homo sapiens
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5Br)cccc4o3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4444486
- Molecule type: Unknown
- Molecular weight: 626.3
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.56
- LogP: 6.36
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(-c2c3nc(c(-c4ccc(-c5c(C(=O)OC)c(C)nc(C)c5C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(-c5c(C(=O)OC)c(C)nc(C)c5C(=O)OC)cc4)c4nc(c(-c5ccc(-c6c(C(=O)OC)c(C)nc(C)c6C(=O)OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL5206067
- Molecular weight: 1499.6
- Heavy atoms: 112
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 22
- TPSA: 319.32
- LogP: 16.33
- Rotatable bonds: 16
- Ring count: 13
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 in human liver microsomes
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL1672627
- Preferred name: LAS101057
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 335.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.66
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnc(-c2ccncc2F)c(-c2ccncc2)n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL1672630
- Molecule type: Small molecule
- Molecular weight: 335.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.66
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human SIRT2 assessed as enzyme activity using Fluor-de-Lys as substrate at 100 uM by fluorometry
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCCc2ncccc21
- Properties:
- ChEMBL ID: CHEMBL2064703
- Molecule type: Small molecule
- Molecular weight: 148.16
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 0.37
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## 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=C1NCc2ccncc21
- Properties:
- ChEMBL ID: CHEMBL2064705
- Molecule type: Small molecule
- Molecular weight: 134.14
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 0.33
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293 cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)o1
- Properties:
- ChEMBL ID: CHEMBL4470072
- Molecule type: Unknown
- Molecular weight: 430.63
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.38
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCc4nnc(C)o4)CC[C@H]3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4519596
- Molecule type: Unknown
- Molecular weight: 444.66
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.38
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at rat SERT
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cc(Cl)ccc2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL246541
- Molecule type: Small molecule
- Molecular weight: 451.41
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cccc(C(F)(F)F)c2)C1
- Properties:
- ChEMBL ID: CHEMBL246747
- Molecule type: Small molecule
- Molecular weight: 450.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in BALB/c mouse assessed as pathological changes in heart at 20 to 80 mg/kg, ip administered as single dose measured for 7 days by H and E staining method
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5194525
- Molecular weight: 1510.98
- Heavy atoms: 107
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 524.88
- LogP: 0.52
- Rotatable bonds: 52
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5200842
- Molecular weight: 1382.8
- Heavy atoms: 98
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 455.77
- LogP: 0.07
- Rotatable bonds: 44
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells assessed as reduction in cell viability after 72 hrs by cell titer glo-based luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4586749
- Molecule type: Unknown
- Molecular weight: 705.5
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 190.66
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4464758
- Molecule type: Unknown
- Molecular weight: 753.76
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 212.36
- LogP: 2.95
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant BACE1 by FRET assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)cc1)c1ccc2c(c1)Nc1ccccc1NC2=O
- Properties:
- ChEMBL ID: CHEMBL572940
- Molecule type: Small molecule
- Molecular weight: 347.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 4.39
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 211; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL78946
- Molecule type: Small molecule
- Molecular weight: 893.01
- Heavy atoms: 63
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 375.84
- LogP: -1.74
- Rotatable bonds: 29
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IL-8 release in glycosylated IL-17A/TNFalpha-stimulated human HEKa incubated for 72 hrs under serum free medium by AlphaLISA
- Assay organism: Homo sapiens
- Assay cell type: HEKa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1CNC(=O)[C@@H](Cc2ccc(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)Cc3ccccc3)cc2)NC(=O)CC2(CCCC2)CC(=O)NCCCCCN1
- Properties:
- ChEMBL ID: CHEMBL3785600
- Molecule type: Small molecule
- Molecular weight: 771.36
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.6
- LogP: 4.15
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1920; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5177024
- Molecular weight: 518.62
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.7
- LogP: 5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability incubated for 48 hrs by MTT 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: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5086369
- Molecule type: Unknown
- Molecular weight: 616.68
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 151.35
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9030; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5089561
- Molecule type: Unknown
- Molecular weight: 632.68
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.58
- LogP: 1.6
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone-lysine N-methyltransferase, H3 lysine-79 specific
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL418052
- Preferred name: S-ADENOSYLHOMOCYSTEINE
- Molecule type: Small molecule
- Molecular weight: 384.42
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 182.63
- LogP: -1.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 150; units nM; pChEMBL 6.82
- type Kd; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3087498
- Molecule type: Small molecule
- Molecular weight: 618.58
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 150.79
- LogP: 3.61
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 10.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
- Properties:
- ChEMBL ID: CHEMBL1161227
- Molecule type: Small molecule
- Molecular weight: 323.2
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 163.37
- LogP: -1.2
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1/C=C/C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3228982
- Molecule type: Small molecule
- Molecular weight: 402.22
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 151.08
- LogP: -0.13
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Dopamine D2 receptor from rat striatal membranes, using [3H]- spiperone as radioligand
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CC[C@H]2C[C@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL133093
- Molecule type: Small molecule
- Molecular weight: 418.59
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1CC[C@H]2C[C@@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL335403
- Molecule type: Small molecule
- Molecular weight: 418.59
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.14