jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
- Assay tissue: Striatum
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2112226
- Molecule type: Small molecule
- Molecular weight: 372.51
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 44.29
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.6

## 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 862; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL281594
- Preferred name: VANOXERINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 450.57
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.32
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PBMC after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCC(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL2437269
- Molecule type: Small molecule
- Molecular weight: 377.39
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.16
- LogP: 1.85
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16400; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C)C(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL2437267
- Molecule type: Small molecule
- Molecular weight: 391.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.16
- LogP: 2.24
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human Somatostatin receptor type 4 (sst4) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
- Assay cell type: CHO
- Target name: Somatostatin receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL3349603
- Molecule type: Protein
- Molecular weight: 1103.33
- Heavy atoms: 81
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 281.2
- LogP: 4.41
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 630.96; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3349602
- Molecule type: Protein
- Molecular weight: 1061.25
- Heavy atoms: 78
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 281.2
- LogP: 3.24
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(C(=O)NCc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1938646
- Molecule type: Small molecule
- Molecular weight: 444.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.48
- LogP: 4.31
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
- Properties:
- ChEMBL ID: CHEMBL1938657
- Molecule type: Small molecule
- Molecular weight: 475.64
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.42
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant calcium-independent PLA2 using PAPE as substrate assessed as assessed as reduction in free AA formation after 30 mins in presence of equal molar mixture of PAPA/PAPC/PAPE/PAPG/PAPS/PLPC by HPLC-MS analysis
- Assay organism: Homo sapiens
- Target name: 85/88 kDa calcium-independent phospholipase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCSCC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL89506
- Molecule type: Small molecule
- Molecular weight: 256.33
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 4.21
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL148674
- Preferred name: VARESPLADIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 111.62
- LogP: 2.38
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in iv dosed rhesus monkey cortex by PET imaging based analysis
- Assay organism: Macaca mulatta
- Assay tissue: Cortex
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc([18F])cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5289283
- Molecular weight: 488.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.68
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc([18F])cc2)c1)N1CC(N2CCN(c3ncccn3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5285976
- Molecular weight: 455.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.5
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2nnc3c2C(=O)c2cnncc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL259225
- Molecule type: Small molecule
- Molecular weight: 321.3
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.86
- LogP: 0.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CC(C)Cn1nc2c(n1)C(=O)c1cnncc1C2=O
- Properties:
- ChEMBL ID: CHEMBL261294
- Molecule type: Small molecule
- Molecular weight: 257.25
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 90.63
- LogP: 0.5
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration for half maximal activation of metabotropic glutamate mGluR5b in rat
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL279956
- Preferred name: QUISQUALATE
- Molecule type: Small molecule
- Molecular weight: 189.13
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.32
- LogP: -2.46
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## 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 EC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV infected in human CEM-SS cells assessed as inhibition of virus induced cell killing by XTT assay
- Assay organism: Human immunodeficiency virus
- Assay cell type: CEM-SS
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: Cl.Cl.NCc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3143911
- Molecule type: Small molecule
- Molecular weight: 220.1
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 1.87
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## 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 EC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1c(C(=O)/C=C/Nc2ccncc2)c(O)c(OC)c2occc12
- Properties:
- ChEMBL ID: CHEMBL449897
- Molecule type: Small molecule
- Molecular weight: 340.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.82
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP01014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
- Assay organism: Homo sapiens
- Target name: Cytohesin-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3596523
- Molecule type: Small molecule
- Molecular weight: 351.77
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.5
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40300; units nM; pChEMBL 4.39; comment 234074

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1
- Properties:
- ChEMBL ID: CHEMBL3596524
- Molecule type: Small molecule
- Molecular weight: 345.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.5
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase tankyrase-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCC(c2nc3c(c(=O)[nH]2)CCCC3)CC1
- Properties:
- ChEMBL ID: CHEMBL4438734
- Molecule type: Unknown
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.22
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6417; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: O=C1Oc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
- Properties:
- ChEMBL ID: CHEMBL4575275
- Molecule type: Unknown
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.29
- LogP: 2.11
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: L-amino-acid oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)N(C2CCCC2)CCN1Cc1ccc(-c2cccc(F)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5277779
- Molecular weight: 368.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: O=c1c(=O)n(C2CCC2)ccn1Cc1cc(-c2ccccc2)on1
- Properties:
- ChEMBL ID: CHEMBL5275112
- Molecular weight: 323.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.03
- LogP: 2.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro growth inhibitory activity against Trypanosoma brucei strain LAB110
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: c1ccc(CNCCCNCC2CCCC(CNCCCNCc3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL296119
- Molecule type: Small molecule
- Molecular weight: 436.69
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 48.12
- LogP: 4.33
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4050; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: c1ccc(-c2ccccc2CNCCCNCCCCCCCNCCCNCc2ccccc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL289450
- Molecule type: Small molecule
- Molecular weight: 576.87
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 48.12
- LogP: 7.81
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A375 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(COC(=O)NCc2ccccc2)cc2n1[C@@H](c1ccccc1)SC2
- Properties:
- ChEMBL ID: CHEMBL1254485
- Molecule type: Small molecule
- Molecular weight: 378.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.26
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37400; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: Cc1c(CO)c(CO)c2n1[C@@H](c1ccccc1)SC2
- Properties:
- ChEMBL ID: CHEMBL1253609
- Molecule type: Small molecule
- Molecular weight: 275.37
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.39
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.01