jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human RPMI-8226 cells xenografted in nude mouse assessed as reduction in tumor volume at 50 mg/kg, po for 21 days
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H](NC(=O)c1cc(C)on1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4852433
- Molecule type: Unknown
- Molecular weight: 472.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 152.16
- LogP: -0.07
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.36

## 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: COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL2103884
- Preferred name: OPROZOMIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 532.62
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 148.25
- LogP: 0.41
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CSC(=S)NCc2ccccc2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4125726
- Molecule type: Small molecule
- Molecular weight: 367.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.17
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC1=C(CSC(=S)N2CCSCC2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4126776
- Molecule type: Small molecule
- Molecular weight: 363.53
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 37.38
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2cccc(CCNC(=O)CF)c2c1
- Properties:
- ChEMBL ID: CHEMBL1946220
- Molecule type: Small molecule
- Molecular weight: 261.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.9

## 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 EC50; relation =; value 0.25; units nM; pChEMBL 9.6

## Query Molecule B
- Canonical SMILES: COc1ccc2cccc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL10878
- Preferred name: AGOMELATINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 243.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.56
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Candida maltosa
- Target type: ORGANISM
- Target organism: Candida maltosa

## Reference Molecule A
- Canonical SMILES: C/C=C/C1CC(=O)c2cc(Cl)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL486777
- Molecule type: Small molecule
- Molecular weight: 222.67
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.25
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## 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: Cc1ccc(S(=O)(=O)c2cc(O)c(Sc3ccccc3)c(C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL456805
- Molecule type: Small molecule
- Molecular weight: 371.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.26
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y/M184V/G333D mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL1230
- Preferred name: LAMIVUDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 469.2
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 229.96
- LogP: -0.24
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 17800; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL560403
- Preferred name: DEOXYCYTIDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Molecular weight: 467.16
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 250.19
- LogP: -1.18
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cell cycle arrest in HMLE-shGFP cells assessed as delay in S/G2 phase at 5 uM irradiated at 420 nm at 4 hrs post compound addition for 5 mins measured after 24 to 48 hrs by propidium iodide staining-based flow cytometric method
- Assay organism: Homo sapiens
- Assay cell type: HMLE
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cc2cc3ccccc3cc2cc1C(O)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4172645
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

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

## Query Molecule B
- Canonical SMILES: OCc1cc2cc3ccccc3cc2cc1O
- Properties:
- ChEMBL ID: CHEMBL4161990
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.19
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C/C=C/I
- Properties:
- ChEMBL ID: CHEMBL39576
- Molecule type: Small molecule
- Molecular weight: 445.73
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## 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 6.1; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: CN1C2CCC1C(C(=O)OC/C=C\I)C(c1ccc(F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL318593
- Molecule type: Small molecule
- Molecular weight: 429.27
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Myc-tagged PLK2 PBD (unknown origin) expressed in HEK293T cells using 5CF-GPMQTSpTPKNG-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Serine/threonine-protein kinase PLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2207845
- Molecule type: Protein
- Molecular weight: 862.96
- Heavy atoms: 60
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 284.61
- LogP: 0.98
- Rotatable bonds: 26
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.05

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

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

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCc1cn(Cc2ccc(Oc3ccccc3)cc2F)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5170038
- Molecular weight: 998.02
- Heavy atoms: 70
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 324.55
- LogP: 0.99
- Rotatable bonds: 26
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL61
- Preferred name: PODOFILOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in monkey amygdala at 4.92 to 6.6 mCi, iv administered as bolus dose measured at 120 mins by PET imaging analysis
- Assay organism: Macaca mulatta
- Assay tissue: Amygdala
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: [11CH3]NC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
- Properties:
- ChEMBL ID: CHEMBL2204352
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)N([11CH3])C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
- Properties:
- ChEMBL ID: CHEMBL2204350
- Molecule type: Small molecule
- Molecular weight: 461.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 4.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC/C(=C\c1cc(OCc2ccc3ccccc3n2)ccc1OCc1ccc(F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4440852
- Molecule type: Unknown
- Molecular weight: 471.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.65
- LogP: 6.8
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13100; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: CCC/C(=C\c1cc(OCc2ccc3[nH]c(=O)ccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4516607
- Molecule type: Unknown
- Molecular weight: 487.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.62
- LogP: 6.09
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GFP-fused Cav3.2-alpha1 (unknown origin) expressed in human tsA-201 cells at 10 uM at holding potential of -110 mV by whole cell patch clamp method relative to control
- Assay organism: Homo sapiens
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C2/SCC(=O)N2c2ccccc2)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4104581
- Molecule type: Small molecule
- Molecular weight: 566.6
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 163.55
- LogP: 3.06
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## 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: CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=c2\scc(-c3ccc(F)cc3)n2-c2ccccc2)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4080348
- Molecule type: Small molecule
- Molecular weight: 644.69
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 148.17
- LogP: 5.18
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
- Assay organism: Homo sapiens
- Target name: Nucleosome-remodeling factor subunit BPTF
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL4852588
- Molecule type: Unknown
- Molecular weight: 429.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.12
- LogP: 3.67
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 113.8; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1ccc2cc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL4873042
- Molecule type: Unknown
- Molecular weight: 397.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.88
- LogP: 2.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK3 (unknown origin) preincubated for 1 hr followed by substrate addition and measured after 1 hr in the presence of ATP by FRET-based Z'-Lyte assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCc1ccc(NC(=O)c2ccc(O)c(O)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5428573
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.89
- LogP: 1.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12210; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: Cc1cnc(-c2ccc(O)c(O)c2)c(C)n1
- Properties:
- ChEMBL ID: CHEMBL5433159
- Molecular weight: 216.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.24
- LogP: 2.17
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against monoamine oxidase A.
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1cccc2c1S(=O)(=O)c1ccc(O)cc1O2
- Properties:
- ChEMBL ID: CHEMBL67503
- Molecule type: Small molecule
- Molecular weight: 276.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 2.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
- Properties:
- ChEMBL ID: CHEMBL302777
- Molecule type: Small molecule
- Molecular weight: 262.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.7