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: Induction of apoptosis in human G361 cells assessed as reduction total Rb protein levels at 10 uM incubated for 24 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: G-361
- Target name: G-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)OCC(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4206795
- Molecule type: Small molecule
- Molecular weight: 660.89
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.97
- LogP: 8.19
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## 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: C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4209757
- Molecule type: Small molecule
- Molecular weight: 787
- Heavy atoms: 56
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 160.96
- LogP: 6.63
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SIK2
- Target name: Serine/threonine-protein kinase SIK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1084546
- Preferred name: PF-00562271
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 507.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 129.21
- LogP: 3.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 199.53; units nM; pChEMBL 6.7; comment active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL1990885
- Molecule type: Small molecule
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by incubated for 10 mins followed by substrate addition by DTNB-reagent based spectrophotometric method
- Assay organism: Leishmania infantum
- Target name: Trypanothione reductase
- Target type: SINGLE PROTEIN
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: NCCNCc1cncn1-c1ccc(-c2nc(CCc3ccc4ccccc4c3)cs2)c(OCCN2CNCC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL5282364
- Molecular weight: 581.75
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 110.33
- LogP: 3.75
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.18

## 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 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: NCCNCc1cncn1-c1ccc(-c2nc(CCc3ccc(-c4ccccc4)cc3)cs2)c(OCCN2CNCC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL5284189
- Molecular weight: 607.78
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 110.33
- LogP: 4.26
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]diprenorphine binding to rat brain membrane opioid receptors;(T= total opioid receptor family)
- Assay organism: Rattus norvegicus
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(c1ccc([N+]#N)cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
- Properties:
- ChEMBL ID: CHEMBL311995
- Preferred name: NALTREXONEDIAZONIUM
- Molecule type: Small molecule
- Molecular weight: 459.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.32
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.56
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: CN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
- Properties:
- ChEMBL ID: CHEMBL314209
- Molecule type: Small molecule
- Molecular weight: 473.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.93
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested against HIV-1(IIIB) replication on the inhibition of virus -induced cytopathogenicity in MT-4 cells
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2c(C(F)F)c(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL163119
- Molecule type: Small molecule
- Molecular weight: 459.43
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.56
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2c(C(F)F)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL163637
- Molecule type: Small molecule
- Molecular weight: 458.44
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora A (unknown origin)
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3594173
- Molecule type: Small molecule
- Molecular weight: 439.91
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 118.72
- LogP: 3.09
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## 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 Ki; relation =; value 893; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Clc1c(CNc2nccc(Nc3cc(C4CCCO4)[nH]n3)n2)ccc2[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL3593823
- Molecule type: Small molecule
- Molecular weight: 410.87
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.43
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3CCOC3)C[C@]21C
- Properties:
- ChEMBL ID: CHEMBL427280
- Molecule type: Small molecule
- Molecular weight: 436.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.2
- LogP: 2.07
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.49

## 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: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@H]3OC)C[C@]21C
- Properties:
- ChEMBL ID: CHEMBL226785
- Molecule type: Small molecule
- Molecular weight: 496.55
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 123.66
- LogP: 2.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C/c1cccc(N(CC2CCCCC2)C(=O)c2ccc3cc(N(C)C)ccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4080657
- Molecule type: Small molecule
- Molecular weight: 470.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 6.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## 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: CNc1ccc2cc(C(=O)N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)c3cccc(/C=C/C(=O)OC)c3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4097177
- Molecule type: Small molecule
- Molecular weight: 569.71
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 7.65
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzyme-inhibitor-substrate complex using L-idose as substrate by Morrison's plot analysis
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN1C(=O)S/C(=C\c2cccc(OCCc3ccccc3)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4448571
- Molecule type: Unknown
- Molecular weight: 383.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.91
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: O=C(O)CN1C(=O)/C(=C/c2cccc(OCCc3ccccc3)c2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL4459307
- Molecule type: Unknown
- Molecular weight: 399.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 3.59
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Cytotoxicity
- Label type: binary
- Binary semantics: activity
- Target name: Mammalian orthoreovirus 1
- Target type: ORGANISM
- Target organism: Mammalian orthoreovirus 1

## Reference Molecule A
- Canonical SMILES: C[C@@]1(n2ccc(N)nc2=O)CS[C@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL3350048
- Molecule type: Small molecule
- Molecular weight: 243.29
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.73

## 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 Cytotoxicity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n(C2S[C@@H](CO)[C@H](O)[C@H]2O)cc1F
- Properties:
- ChEMBL ID: CHEMBL2311125
- Molecule type: Small molecule
- Molecular weight: 278.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.55
- LogP: -2
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B1 expressed in V79 MZ cells pretreated with compound for 1 hr followed by addition of 500 nM 11-deoxycorticosterone for 3 hrs by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: V79MZ
- Target name: Cytochrome P450 11B1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
- Properties:
- ChEMBL ID: CHEMBL31215
- Preferred name: S-FADROZOLE
- Molecule type: Small molecule
- Molecular weight: 223.28
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 41.61
- LogP: 2.68
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 171; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cncn1[C@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL681
- Preferred name: ETOMIDATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability incubated for 24 hrs by resazurin-based cytotoxicity 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: O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
- Properties:
- ChEMBL ID: CHEMBL1230165
- Preferred name: SILMITASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 349.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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 EC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: O=C(CCC(=O)NCCc1ccc(Cl)c(Cl)c1)NCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
- Properties:
- ChEMBL ID: CHEMBL5195963
- Molecular weight: 776.98
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 7.43
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell growth incubated for 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: CCN1CCN(c2cc(-c3ccnc(NC(=O)c4ccc(OC)cc4)c3)ccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5641793
- Molecular weight: 417.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.59
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1001; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1cccc(C(=O)Nc2cc(-c3ccnc(N4CCC(O)CC4)c3)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL5639823
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.58
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC8 in human MDA-MB-231 cells assessed as reduction in Notch1 expression at 0.1 to 2.5uM incubated for 48 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](C(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4171846
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 4.9
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## 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: C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4164146
- Molecule type: Small molecule
- Molecular weight: 378.41
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 3.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Decrease in PrPc expression on human T98G cell surface after 2 days by ELISA
- Assay organism: Homo sapiens
- Assay cell type: T98G
- Target name: T98G
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(I)cn1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3121272
- Molecule type: Small molecule
- Molecular weight: 342.11
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 3.08
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1587877
- Molecule type: Small molecule
- Molecular weight: 305.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.88