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 EGFR C797S/T790M/del19 mutant in human PC-9 cells assessed as reduction in S6 phosphorylation at 10 to 1000 nM by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3545311
- Preferred name: BRIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 584.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 85.86
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## 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: COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3397300
- Molecule type: Small molecule
- Molecular weight: 529.03
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.62
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## 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: Cytotoxicity against human HL-60 cells assessed as inhibition of cell proliferation incubated for 4 hrs by MTS assay
- 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: NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5267172
- Molecular weight: 1439.82
- Heavy atoms: 105
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 479.38
- LogP: 3.33
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: NCCCC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5287303
- Molecular weight: 1439.82
- Heavy atoms: 105
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 479.38
- LogP: 3.4
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro inhibitory concentration against ferriprotoporphyrin in biomineralisation assay (FBIT); Not active
- Assay organism: Plasmodium falciparum
- Target name: Ferriprotoporphyrin IX
- Target type: SMALL MOLECULE
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: OC1(Cc2ccccc2)c2ccccc2C2=NCCCN21
- Properties:
- ChEMBL ID: CHEMBL66816
- Molecule type: Small molecule
- Molecular weight: 278.35
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 2.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2nn(C)c(=O)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL293674
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome P450 4Z1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCCNn1nnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4557940
- Molecule type: Unknown
- Molecular weight: 276.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 2.4
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCCCCCNn1nnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4564920
- Molecule type: Unknown
- Molecular weight: 218.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.74
- LogP: 2.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL2107292
- Preferred name: KETAZOCINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 285.39
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CC1C2C(=O)c3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL511691
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.4
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p38 MAP kinase related TNF-alpha release from human whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: MAP kinase p38
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1cccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL143370
- Molecule type: Small molecule
- Molecular weight: 423.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33500; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: C[S+]([O-])c1ccccc1CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL358814
- Molecule type: Small molecule
- Molecular weight: 423.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged recombinant human full length PDK3 (1 to 406 residues) expressed in baculovirus infected Sf9 cells using PDHA1 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)NCCO)cc1NS(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5563199
- Molecular weight: 418.92
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.57
- LogP: 2.03
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 458.7; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1231132
- Molecule type: Small molecule
- Molecular weight: 478.88
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.78
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of MDR1 (unknown origin) ATPase activity expressed in MDCK cells assessed as decrease in ATP level after 2 hrs by ATPlite assay
- Assay organism: Homo sapiens
- Assay cell type: MDCK
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4[S+]([O-])c4ccccc4)cc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4547419
- Molecule type: Unknown
- Molecular weight: 625.75
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 102.14
- LogP: 6.33
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.11

## 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: COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCOc4nonc4C#N)cc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4588731
- Molecule type: Unknown
- Molecular weight: 512.57
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 102.87
- LogP: 4.64
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PTP1B
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC1CCSS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
- Properties:
- ChEMBL ID: CHEMBL557393
- Molecule type: Small molecule
- Molecular weight: 381.52
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 104.3; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: O=C(CCCC[C@@H]1CCSCS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
- Properties:
- ChEMBL ID: CHEMBL554726
- Molecule type: Small molecule
- Molecular weight: 395.55
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 3.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Negative inotropic action in isolated perfused frog heart
- Assay organism: Hoplobatrachus tigerinus
- Assay tissue: Heart
- Target name: Riparian frogs
- Target type: ORGANISM
- Target organism: Ranidae

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL215195
- Molecule type: Small molecule
- Molecular weight: 294.74
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.84

## 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(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL385423
- Molecule type: Small molecule
- Molecular weight: 280.71
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 2.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells
- 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: COc1ccc(-c2snnc2-c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL243034
- Molecule type: Small molecule
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.7
- LogP: 3.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.5; units nM; pChEMBL 7.84

## 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: 0.28

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TLR2 in human THP1-Blue-CD14 cells transfected with pSEAP-NF-kappaB assessed as secreted embryonic alkaline phosphatase activity treated with PBS containing 2% DMSO formulation after 19 hrs by quanti-blue colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Toll-like receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2011428
- Molecule type: Small molecule
- Molecular weight: 800.2
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.12
- LogP: 9.17
- Rotatable bonds: 40
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.03

## 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: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCO[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2011426
- Molecule type: Small molecule
- Molecular weight: 877.28
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 207.1
- LogP: 7.4
- Rotatable bonds: 42
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC7 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL483254
- Preferred name: PANOBINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 77.15
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.2; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3622533
- Preferred name: FIMEPINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 508.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 138.72
- LogP: 2.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ACLY (unknown origin)
- Assay organism: Homo sapiens
- Target name: ATP-citrate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL5406616
- Molecular weight: 453.85
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.7
- LogP: 4.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: O=C1NCc2ccccc2-c2cc(c(F)cc2F)NS(=O)(=O)c2cc1cc(Cl)c2O
- Properties:
- ChEMBL ID: CHEMBL5439664
- Molecular weight: 450.85
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 4.04
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human SF295 cells at 1 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2c(n1)NC(c1ccccc1)C1CCc3ccccc3C1=N2
- Properties:
- ChEMBL ID: CHEMBL1172083
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.21
- LogP: 3.49
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.62

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2c(n1)NC(c1ccc(F)cc1)C1CCc3ccccc3C1=N2
- Properties:
- ChEMBL ID: CHEMBL1171521
- Molecule type: Small molecule
- Molecular weight: 374.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.21
- LogP: 3.63
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0