jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL190766
- Molecule type: Small molecule
- Molecular weight: 459.61
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.95
- LogP: 1.93
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 513; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL447185
- Molecule type: Small molecule
- Molecular weight: 473.64
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.95
- LogP: 2.32
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
- 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: C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL210005
- Molecule type: Small molecule
- Molecular weight: 478.68
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 6.26
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL58646
- Molecule type: Small molecule
- Molecular weight: 298.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of specific binding of [3H]NMS to Muscarinic acetylcholine receptor in rat cerebral cortex by using competitive binding assay
- Assay tissue: Cerebral cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCCCC1C#CC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL108140
- Molecule type: Small molecule
- Molecular weight: 223.34
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 1.1
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 0.77
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCCCC[C@@H]1C#CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1788225
- Molecule type: Small molecule
- Molecular weight: 248.37
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 1.88
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at dopamine D1 receptor expressed in HEK293 cells by by [35S]GTPgammaS binding assay in presence of SKF-38393
- Assay cell type: HEK293
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCc2cn(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL574700
- Molecule type: Small molecule
- Molecular weight: 610.8
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 90.12
- LogP: 4.84
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19800; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL582945
- Molecule type: Small molecule
- Molecular weight: 624.83
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 90.12
- LogP: 5.23
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability after 24 hrs by WST1 assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(Oc2ccc(F)cc2Br)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4213134
- Molecule type: Small molecule
- Molecular weight: 287.08
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.8
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90330; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: COC(=O)/C(=C/OC1C=C(C)C(=O)O1)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4211467
- Molecule type: Small molecule
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 2.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant FLAG-p53 (unknown origin) binding to FITC-labeled double-stranded oligonucleotide measured after 3 hrs by EMSA in presence of zinc(II) chelators
- Assay organism: Homo sapiens
- Target name: Cellular tumor antigen p53
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c2ccc(C)nc12
- Properties:
- ChEMBL ID: CHEMBL3310657
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 96.88
- LogP: 1.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## 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: CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2ccc(C)nc2c1O
- Properties:
- ChEMBL ID: CHEMBL3310650
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.46
- LogP: 0.07
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SRSF3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Serine/arginine-rich splicing factor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1061.97; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli MTAN assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1195586
- Molecule type: Small molecule
- Molecular weight: 295.37
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 120.08
- LogP: -0.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.08; units nM; pChEMBL 10.1

## Query Molecule B
- Canonical SMILES: CSC[C@H](CO)NCc1c[nH]c2c(N)ncnc12
- Properties:
- ChEMBL ID: CHEMBL2070309
- Molecule type: Small molecule
- Molecular weight: 267.36
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.85
- LogP: 0.35
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
- Assay tissue: Cardiac atrium
- Target name: Atrial natriuretic peptide receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL415133
- Molecule type: Protein
- Molecular weight: 1663.95
- Heavy atoms: 115
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 24
- TPSA: 721.04
- LogP: -9.51
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 87; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL294262
- Molecule type: Small molecule
- Molecular weight: 873.03
- Heavy atoms: 63
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 9
- TPSA: 340.7
- LogP: 0.34
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5200802
- Molecular weight: 727.78
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 191.57
- LogP: 3.49
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 863.33; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5175450
- Molecular weight: 799.89
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 200.8
- LogP: 5.03
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Synechocystis sp. PCC6803 PDHC-E1 expressed in Escherichia coli BL-21 (DE3) using 6-DCIP and pyruvate incubated for 5 mins
- Assay organism: Synechocystis sp. PCC 6803
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncc(Cn2cc(COC(=O)c3cccc(Cl)c3)nn2)c(N)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL4451777
- Molecule type: Unknown
- Molecular weight: 395.25
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.81
- LogP: 2.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## 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 3730; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: Cc1ncc(Cn2cc(COC(=O)c3ccc(Cl)cc3)nn2)c(N)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL4450631
- Molecule type: Unknown
- Molecular weight: 395.25
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.81
- LogP: 2.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK1A (unknown origin) by TR FRET assay
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(NCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5083159
- Molecule type: Unknown
- Molecular weight: 336.42
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.51
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Cc1nc(OCc2cc(C)on2)c2c(-c3ccnc(N)c3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5090159
- Molecule type: Unknown
- Molecular weight: 336.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.74
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5613071
- Molecular weight: 409.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.44
- LogP: 4.6
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.1; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5612659
- Molecular weight: 481.64
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.05
- LogP: 5.16
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1nc2ccc(C(=O)c3sccc3O)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3401786
- Molecule type: Small molecule
- Molecular weight: 317.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.31
- LogP: 2.74
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1nc2ccc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3401783
- Molecule type: Small molecule
- Molecular weight: 383.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.7
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of estrogen receptor degradation in MG-132-treated human MCF7 cells at 10 uM incubated for 4 to 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(/C=C/C(=O)O)ccc1Oc1c(C(=O)c2ccccc2CC)cnc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5596127
- Molecular weight: 467.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## 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: CCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5596875
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 5.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0