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 PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2314578
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.72
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1220; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL2314274
- Molecule type: Small molecule
- Molecular weight: 416.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.48
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells ATCC CCL185 at 10 ug/mL after 72 hrs by sulforhodamine B 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: CC[C@H](C)[C@@H](NC(=O)c1nc(-c2coc(C(CBr)(OC)OC)n2)oc1-c1ccccc1)C(=O)N[C@@H](C(=O)NC(COC(C)(C)C)c1nc(-c2nc(C(N)=S)co2)c(C)o1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL448969
- Molecule type: Small molecule
- Molecular weight: 941.9
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 245.13
- LogP: 6.38
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.04

## 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: CC[C@H](C)[C@H]1NC(=O)c2nc(oc2-c2ccccc2)-c2coc(n2)-c2csc(n2)-c2coc(n2)-c2coc(n2)C(COC(=O)C(N)CCCNC(=N)N)NC(=O)[C@@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL447898
- Molecule type: Small molecule
- Molecular weight: 882.96
- Heavy atoms: 63
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 17
- TPSA: 318.53
- LogP: 4.02
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(Cc2c(O)c(Br)c(O)c(Cc3cc(O)c(O)c(Br)c3Br)c2O)c(Br)c(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL477748
- Preferred name: VIDALOL B
- Molecule type: Small molecule
- Molecular weight: 764.84
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 141.61
- LogP: 6.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1130; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: COc1cc(Cc2c(OC)c(Br)c(OC)c(Br)c2OC)c(Br)c(Br)c1OC
- Properties:
- ChEMBL ID: CHEMBL2042371
- Molecule type: Small molecule
- Molecular weight: 633.95
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 6.37
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNF-alpha induced NFkappaB activation in HEK293 cells transfected with luciferase reporter gene preincubated with compound for 10 mins followed by TNF-alpha addition and measured after 6 hrs by luciferase based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nuclear factor NF-kappa-B complex
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL60718
- Preferred name: TPCK
- Molecule type: Small molecule
- Molecular weight: 351.86
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 2.69
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5090; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL65675
- Preferred name: GALLIC ACID METHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 184.15
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 0.59
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
- Assay organism: Homo sapiens
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(=O)O)cc4)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL5439126
- Molecular weight: 372.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.11
- LogP: 4.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.3; units nM; pChEMBL 8.64

## Query Molecule B
- Canonical SMILES: CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(O)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL5436096
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.04
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced NO production in mouse RAW 264.7 cells after 18 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW
- Target name: RAW
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CCc1c(O)cc(O)c2c1O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O
- Properties:
- ChEMBL ID: CHEMBL218550
- Molecule type: Small molecule
- Molecular weight: 440.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL218741
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in Mcl1 level in human MDA-MB-468 cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(F)cc2O)cc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3393650
- Molecule type: Small molecule
- Molecular weight: 528.15
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.32
- LogP: 6.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(C(F)(F)F)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(C(F)(F)F)cc2O)cc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3393622
- Molecule type: Small molecule
- Molecular weight: 646.15
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.32
- LogP: 8.33
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Sc3cc(OC)c(OC)c(OC)c3)c(-c3ccccc3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3597212
- Molecule type: Small molecule
- Molecular weight: 421.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.71
- LogP: 6.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to r(GACAGCCUGCUGUC)2 duplex (unknown origin) assessed as positive phase signal at 300 uM by waterLOGSY NMR spectroscopy
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5077669
- Molecule type: Unknown
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## 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: OCCCNc1nc(Nc2ccc3c(c2)OCCO3)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5083630
- Molecule type: Unknown
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 88.53
- LogP: 2.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in Balb/c mouse assessed as reduction in CFU in lungs at 100 to 200 mg/kg, po qd dosed 6 days per week for 2 weeks
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ncc(Nc2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)cc1F
- Properties:
- ChEMBL ID: CHEMBL3817907
- Molecule type: Small molecule
- Molecular weight: 486.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.58
- LogP: 5.42
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.32

## 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: CN(C)CCOc1ncc(Nc2cc(N3CCC(c4ccccc4Cl)C3)nc3cc(F)c(F)cc23)cc1F
- Properties:
- ChEMBL ID: CHEMBL3819419
- Molecule type: Small molecule
- Molecular weight: 542.01
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 53.52
- LogP: 6.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PC3 cells assessed as reduction in cell viability after 48 hrs by SRB assay
- 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: O=[N+]([O-])c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4573098
- Molecule type: Unknown
- Molecular weight: 265.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.31
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## 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: NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL23330
- Preferred name: TRETAZICAR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 252.19
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 132.38
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
- Assay organism: Homo sapiens
- Target name: Transitional endoplasmic reticulum ATPase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4799933
- Molecule type: Unknown
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## 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 IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1cc2c(C(C)C)c(NC(=O)c3cccnc3N)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4751086
- Molecule type: Unknown
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC1
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL356066
- Preferred name: DACINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 88.59
- LogP: 2.72
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccoc4)ccc3N)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL235192
- Molecule type: Small molecule
- Molecular weight: 443.5
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 98.75
- LogP: 5.41
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.3
## 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 cell growth inhibition 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: COc1cc(-c2nc(N)n(CC(=O)c3cccc(Br)c3)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4777994
- Molecule type: Unknown
- Molecular weight: 447.29
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.49
- LogP: 3.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68410; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc(N)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4754826
- Molecule type: Unknown
- Molecular weight: 385.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 127.56
- LogP: 2.51
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive reversible inhibition of Trypanosoma brucei PFK expressed in Escherichia coli using fructose-6-phosphate by spectrophotometry analysis
- Assay organism: Trypanosoma brucei
- Target name: ATP-dependent 6-phosphofructokinase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)CC[C@]2(C)C3Cc4cc5ccccc5n4[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1082691
- Molecule type: Small molecule
- Molecular weight: 335.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 5.33
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2Cc2cc3ccccc3n21
- Properties:
- ChEMBL ID: CHEMBL1083627
- Preferred name: POLYSIN
- Molecule type: Small molecule
- Molecular weight: 335.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 5.33
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.05