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: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2ccc(CNS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4535251
- Molecule type: Unknown
- Molecular weight: 412.9
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.87
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCc1ccc(-c2ccccc2)cc1)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4474264
- Molecule type: Unknown
- Molecular weight: 362.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 4.31
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1C=C[C@@]23c4cc5c(cc4C(O)[N+](C)(C[C@@H]2O)[C@H]3C1)OCO5.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2208203
- Molecule type: Small molecule
- Molecular weight: 367.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: -2.17
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.44

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
- Properties:
- ChEMBL ID: CHEMBL400092
- Preferred name: LYCORINE
- Molecule type: Small molecule
- Molecular weight: 287.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 0.75
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1/C=C\CCN(C)C(=O)C[C@](O)(C(=O)NS(C)(=O)=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
- Properties:
- ChEMBL ID: CHEMBL5809392
- Molecular weight: 686.27
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.48
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.74; units nM; pChEMBL 9.13; comment 1149456
- type IC50; relation =; value 3.11; units nM; pChEMBL 8.51; comment 1149457

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\C[C@H](C)C[S@@](=O)(NC(=O)N[C@H]2CC23CCOC3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
- Properties:
- ChEMBL ID: CHEMBL5785820
- Molecular weight: 737.36
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.56
- LogP: 6.45
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 10.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity activity against M4 Dau, by colony forming assay
- Assay organism: Mus musculus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)CCCNC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL538105
- Molecule type: Small molecule
- Molecular weight: 439.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: -0.94
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL515
- Preferred name: CHLORAMBUCIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 304.22
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3.38
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PI3K-gamma using PIP2:3PS as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
- Assay organism: Homo sapiens
- 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: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23.6; units nM; pChEMBL 7.63

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2ccc3c(c2)N(CCCN2CCOCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4251210
- Molecule type: Small molecule
- Molecular weight: 574.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 110.3
- LogP: 3.28
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)c1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4863048
- Molecule type: Unknown
- Molecular weight: 368.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.86
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: NC(=O)C1CN(Cc2ccccc2F)c2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL4862410
- Molecule type: Unknown
- Molecular weight: 286.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.56
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.Oc1ccc2c(c1)CCNC2
- Properties:
- ChEMBL ID: CHEMBL1766967
- Molecule type: Small molecule
- Molecular weight: 230.1
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 1.62
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Br.Oc1ccc2c(c1)CNCC2
- Properties:
- ChEMBL ID: CHEMBL1766968
- Molecule type: Small molecule
- Molecular weight: 230.1
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 1.62
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein kinase C was evaluated as Inhibitory concentration
- Target name: Protein kinase C, PKC; classical
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@H](CN)C4)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL317961
- Molecule type: Small molecule
- Molecular weight: 424.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 82.05
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: Cn1cc(C2=C(c3c4n(c5ccccc35)CC(CN)C4)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL316918
- Molecule type: Small molecule
- Molecular weight: 410.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 82.05
- LogP: 2.83
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli MTCC 443 at 100 ug/ml incubated for 12 hrs by agar disc diffusion assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)O2
- Properties:
- ChEMBL ID: CHEMBL4225975
- Molecule type: Small molecule
- Molecular weight: 329.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.33

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1Oc2ccccc2N/C1=C\C(=O)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4226815
- Molecule type: Small molecule
- Molecular weight: 315.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta 40 (unknown origin) aggregation assessed as assessed as decrease in fibril formation by measuring decrease in fibril-specific OC antibody spots at 150 uM and measured for 48 hrs by Dot-Blot assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1NC(=O)N(CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5397502
- Molecular weight: 765.92
- Heavy atoms: 55
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 268.56
- LogP: 0.01
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.1

## 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: CCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)N(Cc2cc3ccccc3[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5423356
- Molecular weight: 765.92
- Heavy atoms: 55
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 268.56
- LogP: 0.36
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against nevirapine resistant strain (with Y181C mutation in HIV-1 RT gene) of human immunodeficiency virus type 1 was determined by MT-4 assay
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1c(O)nc2ccc(F)cc2c1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL188711
- Molecule type: Small molecule
- Molecular weight: 289.35
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CCc1c(O)nc2ccc(F)cc2c1OCC1CCC1
- Properties:
- ChEMBL ID: CHEMBL188868
- Molecule type: Small molecule
- Molecular weight: 275.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Yellow fever virus infected in BHK21 cells assessed as inhibition of virus-induced cytopathogenicity after 3 to 4 days by MTT assay
- Assay organism: Yellow fever virus
- Assay cell type: BHK-21
- Target name: Yellow fever virus
- Target type: ORGANISM
- Target organism: Yellow fever virus

## Reference Molecule A
- Canonical SMILES: Clc1ccc2[nH]c(CCCC3NCC4CNCC3C4)nc2c1
- Properties:
- ChEMBL ID: CHEMBL3325945
- Molecule type: Small molecule
- Molecular weight: 318.85
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.74
- LogP: 2.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc2c(c1)nc(C(F)(F)F)n2C[C@@H]1CCCN2CCCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3325949
- Molecule type: Small molecule
- Molecular weight: 405.39
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 5.34
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 2 hrs followed by substrate addition in presence of (6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl (Z)-N,N'-dicyclohexylcarbamimidothioate by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293G
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)n2c1C=C1C=C(CCC(=O)NCCCCCC(=O)NCCCc3c(CN(C)[C@H]4CCCc5cccnc54)ncc4ccccc34)C=[N+]1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL5417064
- Molecular weight: 747.74
- Heavy atoms: 55
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.16
- LogP: 7.36
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.57; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: CN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@H]3CC[C@H](/N=C(/NC4CCCCC4)SCC4=CSC5=NC(C)(C)CN45)CC3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL5410929
- Molecular weight: 1046.46
- Heavy atoms: 71
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 186.91
- LogP: 9.68
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiobesity activity against high-fat diet fed ICR mouse assessed as increase in basal metabolic rate at 0.1 % after 4 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL461910
- Preferred name: ASPERULOSIDE
- Molecule type: Small molecule
- Molecular weight: 414.36
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 161.21
- LogP: -2.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.28

## 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: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL284616
- Preferred name: CHLOROGENIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.31
- Heavy atoms: 25
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 164.75
- LogP: -0.65
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Small ubiquitin-related modifier 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC/C=C/c1cccc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4751703
- Molecule type: Unknown
- Molecular weight: 318.46
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 6.02
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.46

## 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: CCCCCCCCC/C=C/c1cccc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4787930
- Molecule type: Unknown
- Molecular weight: 290.4
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 5.24
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1