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: Ability to mobilize Ca+2 in LTD4 dependent Ca+2 mobilization assay in differentiated human monocytic U-937 cells
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(F)F)c2ccc(NC(=O)OC3CCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL78140
- Molecule type: Small molecule
- Molecular weight: 611.67
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.73
- LogP: 6.55
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)N2CCOCC2)c2ccc(NC(=O)OC3CCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL83166
- Molecule type: Small molecule
- Molecular weight: 674.78
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 145.27
- LogP: 5.46
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant human His6-tagged PARP3 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
- Assay organism: Homo sapiens
- Target name: Protein mono-ADP-ribosyltransferase PARP3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 229.09; units nM; pChEMBL 6.64
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
- Properties:
- ChEMBL ID: CHEMBL1086580
- Molecule type: Small molecule
- Molecular weight: 312.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.66
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase)
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL2092835
- Molecule type: Small molecule
- Molecular weight: 469.15
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 229.96
- LogP: -0.21
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: O=c1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2092834
- Molecule type: Small molecule
- Molecular weight: 470.13
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 223.91
- LogP: -0.49
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase VA preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 5A, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc2c(n1)[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4567642
- Molecule type: Unknown
- Molecular weight: 183.21
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 2.3
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 73.4; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: CC(=O)c1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL507042
- Molecule type: Small molecule
- Molecular weight: 152.15
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 1.3
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Effect of MAPK signalling pathway in JAK2V6175 transgenic myelofibrosis C57BL/6 mouse spleen assessed as reduction in AKT phosphorylation at 325 mg/kg, po administered daily for 5 days by flow cytometry analysis
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Target name: Spleen
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL5089694
- Molecule type: Unknown
- Molecular weight: 957.7
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 170.48
- LogP: 4.96
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## 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: O=C(NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL5084156
- Molecule type: Unknown
- Molecular weight: 913.64
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 159.04
- LogP: 5.57
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c1cc(-c3ccccc3)oc(=O)c1n2C
- Properties:
- ChEMBL ID: CHEMBL1800673
- Molecule type: Small molecule
- Molecular weight: 305.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.37
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: O=c1oc(-c2ccccc2)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1800678
- Molecule type: Small molecule
- Molecular weight: 261.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46
- LogP: 3.94
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Lu1 cells assessed as cell growth inhibition measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Lu1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCOc1ccccc1/C=C/C(=O)c1ccc(OCCn2cc(CN3C(=O)/C(=C4\Nc5ccccc5\C4=N/O)c4ccccc43)nn2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5197542
- Molecular weight: 682.74
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 151.4
- LogP: 6.31
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2070; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1/C=C/C(=O)c1ccc(OCCn2cc(CN3C(=O)/C(=C4\Nc5ccccc5\C4=N/O)c4ccccc43)nn2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5193382
- Molecular weight: 668.71
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 151.4
- LogP: 5.92
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@@H](Cc3ccc(O)cc3O)[C@](C)(O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5175485
- Molecular weight: 332.48
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10160; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@@H](Cc3c(O)cccc3O)[C@](C)(O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5195543
- Molecular weight: 332.48
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta lactamase AmpC in Enterobacter cloacae assessed as decrease in enzyme activity using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by fluorescence plate reader analysis
- Assay organism: Enterobacter cloacae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1N2C[C@@H](CC[C@H]2CCl)N1OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4758199
- Molecule type: Unknown
- Molecular weight: 292.68
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.98
- LogP: -3.11
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: O=C1N2C[C@@H](CC[C@H]2C(F)F)N1OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4783595
- Molecule type: Unknown
- Molecular weight: 294.21
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.98
- LogP: -3.08
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of G-quadruplex formation in wild type c-Myc Pu43 DNA (unknown origin) in pH 7.4 Tris HCl at 25 uM after overnight incubation in absence of Kcl by CD spectroscopic analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(NCCCN4CCCC4)c(F)cc2c3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4069187
- Molecule type: Small molecule
- Molecular weight: 560.72
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 82.5
- LogP: 4.45
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.32

## 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(NCCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(NCCN4CCCC4)c(F)cc2c3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4070857
- Molecule type: Small molecule
- Molecular weight: 558.7
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 82.5
- LogP: 4.2
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WI38 cells assessed as decrease in cell proliferation after 72 hrs by MTT reduction assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCc1sc(N/N=C/c2ccccc2C(=O)O)nc1-c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3919303
- Molecule type: Small molecule
- Molecular weight: 385.88
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.58
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22396; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: CN(/N=C/c1ccc(C(F)(F)F)cc1C(=O)O)c1nc(-c2ccccc2Cl)cs1
- Properties:
- ChEMBL ID: CHEMBL3950655
- Molecule type: Small molecule
- Molecular weight: 439.85
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.79
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Lys-gingipain
- Target type: SINGLE PROTEIN
- Target organism: Porphyromonas gingivalis (strain ATCC 33277 / DSM 20709 / JCM 12257)

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(=O)N[C@@H](Cc1ccc(O)c([125I])c1)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c1c(C)cccc1C
- Properties:
- ChEMBL ID: CHEMBL1221754
- Molecule type: Small molecule
- Molecular weight: 1117.14
- Heavy atoms: 71
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 312.13
- LogP: 3.01
- Rotatable bonds: 31
- Ring count: 4
- Aromatic rings: 2
- 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: CC(=O)N[C@@H](CCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(=O)N[C@@H](Cc1ccc(O)c([125I])c1)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)COC(=O)c1c(C)cccc1C
- Properties:
- ChEMBL ID: CHEMBL1221756
- Molecule type: Small molecule
- Molecular weight: 1089.12
- Heavy atoms: 69
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 276.25
- LogP: 3.87
- Rotatable bonds: 31
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Glutamate NMDA receptor; Grin1/Grin2c
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- 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

## 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: NC(C(=O)O)c1ccnn1O
- Properties:
- ChEMBL ID: CHEMBL504772
- Molecule type: Small molecule
- Molecular weight: 157.13
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.37
- LogP: -0.8
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
- Assay organism: Homo sapiens
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1COc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc2N1
- Properties:
- ChEMBL ID: CHEMBL3775370
- Molecule type: Small molecule
- Molecular weight: 426.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## 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 Ki; relation =; value 129; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: O=S1(=O)Cc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1
- Properties:
- ChEMBL ID: CHEMBL3775588
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 4.56
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human MCF7 cells assessed as decrease in accumulation at G1 phase at 2 uM after 48 hrs by propidium iodide/RNase staining based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C1/c2cc(Br)cnc2-n2cccc21)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL4286151
- Molecule type: Small molecule
- Molecular weight: 357.17
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.42
- LogP: 2.72
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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: Nc1ccc(C(=O)N/N=C2/c3cc(Br)cnc3-n3cccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4280584
- Molecule type: Small molecule
- Molecular weight: 382.22
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.3
- LogP: 2.71
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1