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: Binding affinity to 5'-ACGCGT-3' sequence in 125 bp 5'-[32P]-radiolabeled DNA at 0.5 uM after 30 mins by DNase1 footprinting analysis
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL487150
- Molecule type: Small molecule
- Molecular weight: 484.52
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 160.21
- LogP: -0.14
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.29

## 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: CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccccc4)cn3C)cn2CCCN)cn1C
- Properties:
- ChEMBL ID: CHEMBL1940164
- Molecule type: Small molecule
- Molecular weight: 603.69
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 186.23
- LogP: 1.35
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human FBPase Y258A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
- Assay organism: Homo sapiens
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4593275
- Molecule type: Unknown
- Molecular weight: 174.16
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 66.93
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])/C=C/c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL1984399
- Molecule type: Small molecule
- Molecular weight: 167.14
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 43.14
- LogP: 2.07
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGF-dependent mouse keratinocyte MK cell proliferation
- Assay organism: Mus musculus
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL7339
- Molecule type: Small molecule
- Molecular weight: 302.71
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 3.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45200; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: COC(=O)Cn1cc(-c2cccc(Cl)c2)c(=O)c2c(O)cc(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL7866
- Molecule type: Small molecule
- Molecular weight: 373.79
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.76
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
- Assay organism: Homo sapiens
- Target name: Alkaline phosphatase, germ cell type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
- Properties:
- ChEMBL ID: CHEMBL1300370
- Molecule type: Small molecule
- Molecular weight: 332.16
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 62.39
- LogP: 2.56
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 550; units nM; pChEMBL 6.26; comment Active

## Query Molecule B
- Canonical SMILES: O=C(NN1C(=O)CSC1=S)C(=O)NN1C(=O)CSC1=S
- Properties:
- ChEMBL ID: CHEMBL1594374
- Molecule type: Small molecule
- Molecular weight: 350.43
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.82
- LogP: -1.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse wild type 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
- Assay organism: Mus musculus
- Assay cell type: COS-7
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL60264
- Molecule type: Small molecule
- Molecular weight: 487.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.75; units nM; pChEMBL 9.12

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cccc3[nH]c(C(=O)c4cccc5ccccc45)nc23)CC1
- Properties:
- ChEMBL ID: CHEMBL584690
- Molecule type: Small molecule
- Molecular weight: 370.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.23
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
- Assay organism: Escherichia coli
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: Nc1cccc(B(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL20852
- Molecule type: Small molecule
- Molecular weight: 136.95
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: -1.05
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1/N=N/c1cccc(B(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL366099
- Molecule type: Small molecule
- Molecular weight: 245.05
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.21
- LogP: 1.39
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as induction of TAK875-induced firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4847662
- Molecule type: Unknown
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## 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: Cc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4859651
- Molecule type: Unknown
- Molecular weight: 297.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Sedative-hypnotic activity in po dosed cat assessed as rapid eye movement sleep
- Assay organism: Felis catus
- Target name: Felis catus
- Target type: ORGANISM
- Target organism: Felis catus

## Reference Molecule A
- Canonical SMILES: CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCS1
- Properties:
- ChEMBL ID: CHEMBL3276124
- Molecule type: Small molecule
- Molecular weight: 360.56
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.46
- LogP: 6.73
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCCS1
- Properties:
- ChEMBL ID: CHEMBL2105406
- Preferred name: TINABINOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 374.59
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.46
- LogP: 7.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human cloned dopamine D3 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL573792
- Molecule type: Small molecule
- Molecular weight: 518.41
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.43
- LogP: 3.81
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL572867
- Molecule type: Small molecule
- Molecular weight: 545.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.52
- LogP: 4.62
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL-60 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: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@H]3OC(C)=O)[C@H](C)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4857285
- Molecule type: Unknown
- Molecular weight: 526.71
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 6.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16800; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4858340
- Molecule type: Unknown
- Molecular weight: 482.66
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.51
- LogP: 5.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LS174T cells assessed as reduction in cell viability incubated for 24 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: LS174T
- Target name: LS174T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL295316
- Preferred name: PLUMBAGIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 188.18
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 1.72
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC1=C(SCCC(=O)O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL492025
- Molecule type: Small molecule
- Molecular weight: 276.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of NO release in Staphylococcus aureus ATCC 6538 at 10 uM incubated for 4 hrs by Griess assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cn1cc(CCCC(=O)N[C@@H](Cc2ccc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)C(=O)OC)nn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4742732
- Molecule type: Unknown
- Molecular weight: 3153.76
- Heavy atoms: 224
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 42
- TPSA: 1158.15
- LogP: -3.3
- Rotatable bonds: 101
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## 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)[C@@H](N)Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4776333
- Molecule type: Unknown
- Molecular weight: 419.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 148.66
- LogP: 0.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SU-DHL10 cells measured after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: SU-DHL10
- Target name: SU-DHL10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4080347
- Molecule type: Small molecule
- Molecular weight: 588.67
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 143.26
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCCC4)c3c(=O)n2-c2ccccc2)c1C#N
- Properties:
- ChEMBL ID: CHEMBL4098370
- Molecule type: Small molecule
- Molecular weight: 586.7
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 134.03
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
- Assay cell type: CHO
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN(c1ccc(C(F)(F)F)cn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL137272
- Molecule type: Small molecule
- Molecular weight: 554.7
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.68
- LogP: 6.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: C=CCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL137419
- Molecule type: Small molecule
- Molecular weight: 486.7
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.68
- LogP: 5.36
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in HEK293 cells assessed as reduction in cell viability at 2 to 100 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4163112
- Molecule type: Small molecule
- Molecular weight: 1011.29
- Heavy atoms: 72
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 11
- TPSA: 445.2
- LogP: -1.64
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4167658
- Molecule type: Small molecule
- Molecular weight: 927.25
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 337.56
- LogP: 0.96
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0