jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RANKL-induced osteoclastogenesis in mouse RAW264.7 cells assessed as decrease in TRAP-positive multi-nucleated cells at 10 uM after 5 days
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(=O)c1c-2c(SC)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1779967
- Molecule type: Small molecule
- Molecular weight: 307.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.19
- LogP: 4.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CO/N=C1\c2cc(OC)ccc2-c2c(NOC)nc3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL1779965
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.97
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of reverse transcriptase Y181C mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL4218422
- Molecule type: Small molecule
- Molecular weight: 548.04
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 124.43
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against methicillin-resistant Staphylococcus aureus ATCC 33591 infected in 90% human whole blood at 3.6 uM after 3 hrs
- Assay organism: Staphylococcus aureus
- Assay tissue: Blood
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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: CCCCCCCC[N+](C)(C)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3265052
- Molecule type: Small molecule
- Molecular weight: 1759.68
- Heavy atoms: 122
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 27
- TPSA: 562.42
- LogP: 2.26
- Rotatable bonds: 24
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cytokine expression in C57BL/6 mouse iNKT cells at 200 ng/mL after 24 hrs by intracellular staining for IFN-gamma
- Assay organism: Mus musculus
- Assay cell type: iNKT
- Target name: iNKT
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL260382
- Molecule type: Small molecule
- Molecular weight: 874.41
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 159.71
- LogP: 11.2
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.03

## 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: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL384200
- Preferred name: RGI-7000
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 858.34
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 10.48
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.03

## 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: Antiviral activity against HPV16 assessed as inhibition of viral replication
- Assay organism: Human papillomavirus type 16
- Target name: Human papillomavirus type 16
- Target type: ORGANISM
- Target organism: Human papillomavirus type 16

## Reference Molecule A
- Canonical SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
- Properties:
- ChEMBL ID: CHEMBL11252
- Preferred name: STALLIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 481.52
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 181.06
- LogP: 0.83
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: CN(CCCN)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9cc(NC(=O)CCC(=O)c%10cc(NC(=O)c%11cc(NC(=O)c%12cncn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL3235099
- Molecule type: Small molecule
- Molecular weight: 1880.07
- Heavy atoms: 137
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 19
- TPSA: 554.88
- LogP: 5.58
- Rotatable bonds: 43
- Ring count: 12
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of morphological changes in human U2OS cells assessed as cell enlargement with vacuolated cytoplasm at IC50 concentration
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: U2OS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3ccc(Cl)cc3)o2)nc1
- Properties:
- ChEMBL ID: CHEMBL5592723
- Molecular weight: 297.75
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.9
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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: N=C(N)c1ccc(-c2ccc(-c3ccc(F)cc3)o2)nc1
- Properties:
- ChEMBL ID: CHEMBL5594927
- Molecular weight: 281.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.9
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative effect against human MCF7 cells after 72 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: C=C1C(=O)OC[C@H]1C(c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL521941
- Preferred name: PEPEROMIN E
- Molecule type: Small molecule
- Molecular weight: 412.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.68
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in nucleus of human MCF7 cells at 10 uM after 24 hrs by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3343616
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 4.33
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## 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: O=S(=O)(O)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3343617
- Molecule type: Small molecule
- Molecular weight: 376.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.83
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability after 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: CC(C)(C)c1nc(Nc2ccccc2Br)sc1Cc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4093423
- Molecule type: Small molecule
- Molecular weight: 445.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.38
- LogP: 6.27
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39850; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1nc(Nc2ccccc2)sc1Cc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4086645
- Molecule type: Small molecule
- Molecular weight: 366.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.38
- LogP: 5.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Potassium voltage-gated channel subfamily A member 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OCCN2CCN(C(=O)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3262807
- Molecule type: Small molecule
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25270; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)N1CCN(CCOc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3262804
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of human HL60 cell differentiation
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL2325918
- Molecule type: Small molecule
- Molecular weight: 363.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 5.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1N(C)c1ccc(/C=C/C(=O)O)cc1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL2325920
- Molecule type: Small molecule
- Molecular weight: 377.53
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 6.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Bifunctional purine biosynthesis protein ATIC
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4447805
- Molecule type: Unknown
- Molecular weight: 443.42
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 200.49
- LogP: 0.5
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c(CCCNc2cc(F)ccc2[N+](=O)[O-])c(O)n1
- Properties:
- ChEMBL ID: CHEMBL35499
- Molecule type: Small molecule
- Molecular weight: 322.3
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 153.22
- LogP: 1.44
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3545308
- Preferred name: ROCILETINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 555.56
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 111.72
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL2408045
- Preferred name: SAPITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 473.94
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 3.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC8 (unknown origin) measured by fluorometry assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1/C=C/C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL5183440
- Molecular weight: 374.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.48
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.4

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

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

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(OC)c(/C=C/C(=O)NO)c1)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4542119
- Molecule type: Unknown
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.25
- LogP: 3.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: von Hippel-Lindau disease tumor suppressor/Leucine-rich repeat serine/threonine-protein kinase 2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@H]4CC[C@@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)CC3)cc2OC)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5436974
- Molecular weight: 1019.71
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 194.25
- LogP: 6.7
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@H]4CC[C@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)CC3)cc2OC)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5394279
- Molecular weight: 1019.71
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 194.25
- LogP: 6.7
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.66