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: Cardioprotective activity against hypoxia-induced neonatal rat ventricular myocytes damage assessed as decrease of creatine kinase release at 10 uM treated 12 hrs before hypoxia challenge measured after 5 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: Ventricular myocyte
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: C#CCSC[C@H](N)C(=O)Oc1c(OC)cc(C(=O)OCCCCNC(=N)N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1290283
- Molecule type: Small molecule
- Molecular weight: 452.53
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 158.98
- LogP: 0.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.08

## 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: C#CCSC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1288481
- Molecule type: Small molecule
- Molecular weight: 159.21
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: -0.24
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against yeiG gene deficient Escherichia coli assessed as reduction in bacterial growth at 0.1 to 100 uM incubated for 16 hrs
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)NCC(=O)N[C@H](CO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4574388
- Molecule type: Unknown
- Molecular weight: 567.34
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 234.5
- LogP: -1.08
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)CNC(=O)[C@@H](CO)NC(=O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4455692
- Molecule type: Unknown
- Molecular weight: 567.34
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 234.5
- LogP: -1.08
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro effective concentration required for 50% stimulation of GH release in rat pituitary cell cultures.
- Assay organism: Rattus norvegicus
- Assay cell type: Pituitary gland cell
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1
- Properties:
- ChEMBL ID: CHEMBL109980
- Molecule type: Small molecule
- Molecular weight: 610.58
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.22
- LogP: 2.32
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

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

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

## Query Molecule B
- Canonical SMILES: CN1N=C2CCN(C(=O)[C@@H](COCc3ccc(F)c(F)c3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL111026
- Molecule type: Small molecule
- Molecular weight: 541.6
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.33
- LogP: 1.99
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli ATCC 25922
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(O)c(c2)Oc2ccc(cc2)CCCO1
- Properties:
- ChEMBL ID: CHEMBL562363
- Preferred name: CORNICULATOLIDE A
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccc(O)c(c2)Oc2ccc(cc2)/C=C\CO1
- Properties:
- ChEMBL ID: CHEMBL565025
- Molecule type: Small molecule
- Molecular weight: 296.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.69
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells
- Assay organism: Homo sapiens
- Assay cell type: Malme-3M
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C(C)C)c3c2)c1F
- Properties:
- ChEMBL ID: CHEMBL1939069
- Molecule type: Small molecule
- Molecular weight: 437.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.84
- LogP: 3.76
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL1939068
- Molecule type: Small molecule
- Molecular weight: 441.87
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.07
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HL-60 cells assessed as cell growth inhibition incubated for 48 hrs by MTT 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(NC(=O)c2cc(OC)cc(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL89621
- Molecule type: Small molecule
- Molecular weight: 287.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47700; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells expressing estrogen receptor after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL278315
- Preferred name: GELDANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 560.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.48
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCNC(=O)c3ccc(CC4CCCCc5c(nnn5CCOc5ccc([C@H]6C[C@]7(C)[C@@H](O)CC[C@H]7[C@@H]7CCc8cc(O)ccc8[C@H]76)cc5)C4(F)F)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL2391425
- Molecule type: Unknown
- Molecular weight: 1324.62
- Heavy atoms: 96
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 275.78
- LogP: 10.62
- Rotatable bonds: 18
- Ring count: 10
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR3 (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Fibroblast growth factor receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL4634073
- Molecule type: Unknown
- Molecular weight: 532.6
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 125.47
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4636995
- Molecule type: Unknown
- Molecular weight: 466.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 100.03
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: c1ccc(CCCCNC2CCc3ccccc3CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3357787
- Molecule type: Small molecule
- Molecular weight: 293.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 216; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
- Properties:
- ChEMBL ID: CHEMBL1289403
- Molecule type: Small molecule
- Molecular weight: 325.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL25948
- Preferred name: SHOGAOL
- Molecule type: Small molecule
- Molecular weight: 276.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.04
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18020; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL25893
- Molecule type: Small molecule
- Molecular weight: 304.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.82
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIVgp41 activity assessed as inhibition of TZM-bl and HL2/3 cell fusion after 6 hrs by luciferase reporter assay
- Assay organism: Human immunodeficiency virus
- Assay cell type: HL2/3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1c(SCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2)nnc1-c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL3589133
- Molecule type: Small molecule
- Molecular weight: 487.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.63
- LogP: 5.01
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56700; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)n[nH]2)cc1S(=O)(=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3589132
- Molecule type: Small molecule
- Molecular weight: 490.97
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.62
- LogP: 2.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2c(/C=C\c3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
- Properties:
- ChEMBL ID: CHEMBL2316897
- Molecule type: Small molecule
- Molecular weight: 440.37
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.9
- LogP: 6.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2c(CCc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
- Properties:
- ChEMBL ID: CHEMBL2316895
- Molecule type: Small molecule
- Molecular weight: 442.39
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.9
- LogP: 6.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as dissociation constant incubated for 15 mins by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-T-REx-293
- Target name: Succinate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CN2CCN(CCNC3C=CC([N+](=O)[O-])c4nonc43)CC2)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5399663
- Molecular weight: 651.72
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 166.97
- LogP: 4.26
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@H](NC(=O)c1ccc(-c2ccc(OCCCCCCNCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)o1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5438140
- Molecular weight: 624.61
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 232.19
- LogP: 3.69
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOA inhibitor clorgyline by continuous fluorescence-based method
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL3319257
- Molecule type: Small molecule
- Molecular weight: 320.18
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.64; units nM; pChEMBL 9.19

## Query Molecule B
- Canonical SMILES: Cn1cc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4089754
- Molecule type: Small molecule
- Molecular weight: 303.72
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 3.62
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125]OXY from kappa opioid receptor
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
- Properties:
- ChEMBL ID: CHEMBL363324
- Preferred name: HERKINORIN
- Molecule type: Small molecule
- Molecular weight: 494.54
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 109.11
- LogP: 4.29
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)Cc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
- Properties:
- ChEMBL ID: CHEMBL499315
- Molecule type: Small molecule
- Molecular weight: 508.57
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 109.11
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.54