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: Antitumor activity against against human A549 cells assessed as decrease in c-myc mRNA expression measured at 50 microM by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5085699
- Molecule type: Unknown
- Molecular weight: 298.47
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 5.51
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.38

## 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: CCCCCCCCCCCCC(=O)CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1587999
- Molecule type: Small molecule
- Molecular weight: 298.47
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 5.51
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MST1R kinase domain
- Target name: Macrophage-stimulating protein receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuronal acetylcholine receptor; alpha4/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5409922
- Molecular weight: 3410.88
- Heavy atoms: 236
- Hydrogen bond donors: 65
- Hydrogen bond acceptors: 52
- TPSA: 1633.77
- LogP: -21.99
- Rotatable bonds: 57
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8240; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3104243
- Molecule type: Protein
- Molecular weight: 1311.6
- Heavy atoms: 88
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 21
- TPSA: 461.42
- LogP: -4.91
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7), 10 mM NaHCO3, and 0.01% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=C[C@@H]2CN(C(=O)N2OCC(=O)O)[C@@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4790134
- Molecule type: Unknown
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 113.17
- LogP: -1.08
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51; units nM; pChEMBL 7.29; comment 965068

## Query Molecule B
- Canonical SMILES: CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCO
- Properties:
- ChEMBL ID: CHEMBL5770351
- Molecular weight: 303.25
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.41
- LogP: -1.2
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro effective concentration required to inhibit AD169 strain of human cytomegalovirus (HCMV) replication in HFF cell line
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HFF
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)c2ncn(/C=C3/CC3(CO)CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL2111213
- Molecule type: Small molecule
- Molecular weight: 265.25
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: -0.24
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 43700; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: Nc1nc(F)c2ncn(/C=C3\CC3(CO)CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL154409
- Molecule type: Small molecule
- Molecular weight: 265.25
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: -0.24
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PI3Kgamma in human SUDHL-10 cells assessed as inhibition of cell viability at 100 nM after 72 hrs by CellTiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: SU-DHL-10
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL459546
- Molecule type: Small molecule
- Molecular weight: 520.53
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 165.89
- LogP: 0.52
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.27

## 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: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)C[C@H](C)NC(C)=O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL4779658
- Molecule type: Unknown
- Molecular weight: 647.67
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 201.06
- LogP: 0.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells after 48 hrs by MTT 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: C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4163975
- Molecule type: Small molecule
- Molecular weight: 404.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4171189
- Molecule type: Small molecule
- Molecular weight: 404.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells overexpressing FAK assessed as reduction in cell viability after 72 hrs by MTS 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: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4469292
- Molecule type: Unknown
- Molecular weight: 613.21
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 105.73
- LogP: 4.31
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL458997
- Molecule type: Small molecule
- Molecular weight: 468.95
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 100.64
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Un-competitive inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside substrate assessed as reduction in p-nitrophenolate formation by Lineweaver-Burk plot
- Assay organism: Saccharomyces bayanus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=N/NC(=[Se])Nc2cccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3415891
- Molecule type: Small molecule
- Molecular weight: 368.3
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 56.65
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## 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: Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL456610
- Molecule type: Small molecule
- Molecular weight: 271.35
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 56.65
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MK-801 from rat brain membrane N-methyl-D-aspartate glutamate receptor
- Assay organism: Rattus norvegicus
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=N)Nc2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL81602
- Molecule type: Small molecule
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 47.91
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: CCCCc1ccc(NC(=N)Nc2ccc(OCc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL112132
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 57.14
- LogP: 6.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against human influenza B virus B/TW/70325/05 in MDCK cells assessed as reduction of virus-induced cytopathic
- Assay organism: Influenza B virus
- Assay cell type: MDCK
- Target name: Influenza B virus
- Target type: ORGANISM
- Target organism: Influenza B virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccs3)c(-c3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL602496
- Molecule type: Small molecule
- Molecular weight: 386.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.42
- LogP: 5.81
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Chromatin remodeling regulator CECR2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4073178
- Molecule type: Small molecule
- Molecular weight: 498.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.35
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## 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 IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-n4cccn4)ncn3)CC2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4062597
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.94
- LogP: 2.23
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to calf thymus DNA assessed as dissociation constant by UV-Vis spectroscopic analysis
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: C[n+]1c2ccccc2cc2[n-]c3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL119096
- Preferred name: CRYPTOLEPINE
- Molecule type: Small molecule
- Molecular weight: 232.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 17.98
- LogP: 2.93
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CN1C2=Nc3ccccc3C2=CC2C=CC=CC21
- Properties:
- ChEMBL ID: CHEMBL5429614
- Molecular weight: 234.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 15.6
- LogP: 3.17
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC1 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL5569761
- Molecular weight: 544.67
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.1
- LogP: 5.81
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 464; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL5590308
- Molecular weight: 600.78
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.1
- LogP: 7.37
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 6.46