jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity was determined by its ability to displace specifically bound Inositol 1,4,5-trisphosphate receptor from purified porcine cerebellum membrane.
- Assay tissue: Cerebellum
- Target name: Type 1 InsP3 receptor isoform S2
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: O=P(OCc1ccccc1)(OCc1ccccc1)OC1CC(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C2OC3(CCCCC3)OC12
- Properties:
- ChEMBL ID: CHEMBL387084
- Molecule type: Small molecule
- Molecular weight: 1024.97
- Heavy atoms: 71
- Hydrogen bond acceptors: 14
- TPSA: 152.74
- LogP: 13.62
- Rotatable bonds: 24
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.05

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: OC1CC(O)C2OC3(CCCCC3)OC2C1O
- Properties:
- ChEMBL ID: CHEMBL166971
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: -0.08
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1B1 in human liver microsomes coexpressing recombinant human cytochrome P450 oxidoreductase using 7-ethoxyresorufin as substrate after 3 mins in presence of NADP+ by fluorescence assay
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 1B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL131921
- Preferred name: BIOCHANIN
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL242341
- Preferred name: FORMONONETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 268.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human T47D monolayer cells harboring D538G mutant assessed as reduction in tumor cell viability at 10 nM incubated for 10 days by celltiter-glo 3D cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL489
- Preferred name: AFIMOXIFENE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 387.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## 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: CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4447340
- Molecule type: Unknown
- Molecular weight: 461.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase Sgk3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4088216
- Preferred name: TP-030-1
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.67
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## 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: CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4097778
- Preferred name: TP-030n
- Molecule type: Small molecule
- Molecular weight: 458.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 101.81
- LogP: 1.13
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human UACC-903 cells harboring BRAF mutant assessed as decrease in cleaved PARP level at 5 to 25 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: UACC-903
- Target name: UACC-903
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/C=C/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4167822
- Molecule type: Small molecule
- Molecular weight: 340.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.41
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## 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=C1NC(=S)NC(=O)C1=C/C=C/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4170805
- Molecule type: Small molecule
- Molecular weight: 264.33
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.2
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of phagocytosis in mouse RAW264.7 cells assessed as phagocytic activity against FITC-zymosan after 1 hr by fluorimetry
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(OCC(=O)NCc3ccccc3)c2C#N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1077945
- Molecule type: Small molecule
- Molecular weight: 533.63
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.47
- LogP: 5.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## 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: CC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc3[nH]nc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL1077906
- Molecule type: Small molecule
- Molecular weight: 382.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 5.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of murine Retinoic acid receptor RAR alpha
- Assay organism: Mus musculus
- Target name: Retinoic acid receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: C/C=C(\C)CC(=C/C(=O)O)/C=C(C)/C=C1\CCCC(CC)=C1C(C)C
- Properties:
- ChEMBL ID: CHEMBL72988
- Molecule type: Small molecule
- Molecular weight: 342.52
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.77
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at human CB1 receptor expressed in AtT20 cells assessed as effect on 1 uM CP55,940-induced peak hyperpolarization up to 10 uM by membrane potential assay
- Assay organism: Homo sapiens
- Assay cell type: AtT20
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2071070
- Molecule type: Small molecule
- Molecular weight: 375.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## 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: CCc1c(C(=O)NCCc2ccc(C)cc2)[nH]c2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL2071064
- Molecule type: Small molecule
- Molecular weight: 340.85
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-flunitrazepam from Han Wistar rat brain central BZD receptor after 1 hr by scintillation counting analysis
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)-n1c(C)nnc1C(NC(=O)OCc1ccccc1)N=C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2430891
- Molecule type: Small molecule
- Molecular weight: 437.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 794.33; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2153434
- Molecule type: Small molecule
- Molecular weight: 423.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against AR-positive human LNCaP cells assessed as inhibition of cell growth incubated for 7 days in presence of AR agonist, R1881 in charcoal stripped medium by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H](NC(=O)c2cnn(CCO)c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1916251
- Molecule type: Small molecule
- Molecular weight: 416.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.17
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tyrosine-protein kinase Blk
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1908395
- Molecule type: Small molecule
- Molecular weight: 497.04
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.12
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF1 albino mouse assessed as protection against subcutaneous pentetrazole-induced seizure at 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1CCCN(CCCCCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746252
- Molecule type: Small molecule
- Molecular weight: 413.94
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.56
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.46

## 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: Clc1cccc(OCCCCCCN2CCCCC2)c1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3745880
- Molecule type: Small molecule
- Molecular weight: 385.89
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 3.92
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]- muscimol in cerebral tissue of male rats
- Assay organism: Rattus norvegicus
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NCc1cc(O)no1
- Properties:
- ChEMBL ID: CHEMBL273481
- Preferred name: MUSCIMOL
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 114.1
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## 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 IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Oc1noc2c1CCNC2
- Properties:
- ChEMBL ID: CHEMBL312443
- Preferred name: GABOXADOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 140.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.29
- LogP: 0.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant His-tagged human Axl (473 to end residues) cytoplasmic domain expressed in insect system using poly (Glu-Ala-Tyr) peptide as substrate after 1.5 hrs by ELISA
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2c(Br)cnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4285809
- Molecule type: Small molecule
- Molecular weight: 538.31
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## 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: CCc1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3ccncc3)cnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4294675
- Molecule type: Small molecule
- Molecular weight: 564.55
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.79
- LogP: 6.06
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PARP1
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCC4)CC3)c2)n[nH]c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL597314
- Molecule type: Small molecule
- Molecular weight: 509.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.4
- LogP: 2.71
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(C)CCCN4)CC3)c2)n[nH]c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL597926
- Molecule type: Small molecule
- Molecular weight: 455.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.4
- LogP: 1.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.42