jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GCS in human A-375 cells using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition measured after 20 hrs by UDP-Glo glucosylceramide synthase based luminometer analysis
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: Ceramide glucosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccccc1-c1cccc2cc(C(=O)NC3CN4CCC3CC4)oc12
- Properties:
- ChEMBL ID: CHEMBL5170109
- Molecular weight: 418.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.71
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.02; units nM; pChEMBL 10.68

## Query Molecule B
- Canonical SMILES: O=C(NC1CN2CCC1CC2)c1cc2cc(Cl)cc(-c3ccccc3OCCF)c2o1
- Properties:
- ChEMBL ID: CHEMBL5182897
- Molecular weight: 442.92
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.71
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 10.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Penicillium chrysogenum at 50 ug after 48 hrs by agar well diffusion method
- Assay organism: Penicillium chrysogenum
- Target name: Penicillium chrysogenum
- Target type: ORGANISM
- Target organism: Penicillium chrysogenum

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)co1)C1=NNCC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2147442
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.52
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.77

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2coc(NC(=O)c3n[nH]cc3-c3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2147452
- Molecule type: Small molecule
- Molecular weight: 344.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.81
- LogP: 4.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: mTORC1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(-c3ccc4ncc5ccc(=O)n(-c6cccc(C(F)(F)F)c6)c5c4c3)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4465800
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.26
- LogP: 5.37
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## 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: CO[C@H]1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL5399701
- Molecular weight: 914.19
- Heavy atoms: 65
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 195.43
- LogP: 6.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to full length rat GluA3
- Assay organism: Rattus norvegicus
- Target name: Glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@H](C(=O)O)[C@@H]1CC[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL384474
- Molecule type: Small molecule
- Molecular weight: 173.17
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.49
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 330; units nM; pChEMBL 6.48

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

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](c1ccc(F)cc1)N(Cc1ccc(Cl)c(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL4587626
- Preferred name: PF-05257137
- Molecule type: Unknown
- Molecular weight: 462.91
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.5
- LogP: 6.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## 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; relation =; value -7.94; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
- Properties:
- ChEMBL ID: CHEMBL4585920
- Preferred name: TP-020n
- Molecule type: Unknown
- Molecular weight: 520.95
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 121.52
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Homo sapiens (human) SK-N-SH cells assessed as growth inhibition after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-SH
- Target name: SK-N-SH
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(/C=C/CN2Cc3cc4ccccc4nc3C2=O)cc1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2283035
- Molecule type: Small molecule
- Molecular weight: 425.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.51
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38280; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2nc2n1Cc1cc3ccccc3nc1-2
- Properties:
- ChEMBL ID: CHEMBL19163
- Preferred name: LUOTONIN A
- Molecule type: Small molecule
- Molecular weight: 285.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 2.97
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at P2X7R in mouse N2a cells assessed as cytoprotective activity against ATP-induced cell death by measuring increase in cell viability at 0.1 to 5 uM incubated for 1 hr followed by ATP addition and measured after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2c(O)c(C)c(C)c(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL4756843
- Molecule type: Unknown
- Molecular weight: 610.59
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 198.26
- LogP: 1.77
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.24

## 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: Cc1c(C)c(O)c2c(c1O)C(=O)C1=C(S[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O1)C2=O
- Properties:
- ChEMBL ID: CHEMBL4756001
- Molecule type: Unknown
- Molecular weight: 410.4
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 153.75
- LogP: -0.12
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of colony formation in human A549 cells assessed as reduction in cell proliferation at 2.5 to 10 uM measured after 7 to 10 days with media replenishment along with compound for every 3 days by crystal violet staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cn(CCOCCOc5ccc(Cn6ccc7ccc(C(=O)NO)cc76)cc5)nn4)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5397802
- Molecular weight: 706.72
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 199.01
- LogP: 2.51
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.06

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5438174
- Molecular weight: 810.97
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 184.35
- LogP: 5.01
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 2 in SMS-KAN cell membranes
- Assay cell type: SMS-KAN
- Target name: Neuropeptide Y receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccc(Cl)cc1)C(=O)N[C@H]1CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL41686
- Molecule type: Small molecule
- Molecular weight: 518.06
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 120.1
- LogP: 4.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59000; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL41457
- Molecule type: Small molecule
- Molecular weight: 492.02
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 120.1
- LogP: 3.54
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]flumazenil from bovine brain cortex GABAA/Bz receptor
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2n[n+]([O-])c3c(Br)cnn3c2c1
- Properties:
- ChEMBL ID: CHEMBL229928
- Molecule type: Small molecule
- Molecular weight: 309.12
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.36
- LogP: 1.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15.6; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: CCOc1ccc2nnc3c(I)cnn3c2c1
- Properties:
- ChEMBL ID: CHEMBL388601
- Molecule type: Small molecule
- Molecular weight: 340.12
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 2.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bc1 complex in human A549 cells assessed as reduction in ATP production
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1C[C@H](OC)C[C@H](C)C[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2
- Properties:
- ChEMBL ID: CHEMBL223238
- Preferred name: NEOPELTOLIDE
- Molecule type: Small molecule
- Molecular weight: 590.71
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 135.42
- LogP: 4.93
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.21

## 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: CCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@@H](OC)C[C@@H]3C[C@@H](OC(=O)/C=C\CCc4coc(/C=C\CNC(=O)OC)n4)C[C@H](CC(=O)O1)O3)O2
- Properties:
- ChEMBL ID: CHEMBL1222319
- Molecule type: Small molecule
- Molecular weight: 674.83
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 144.65
- LogP: 6.01
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3S(C)(=O)=O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL5285394
- Molecular weight: 476.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.56
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2[nH]c(NCc3ccc(F)c(F)c3)nc2-c2ccc3[nH]ncc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5274746
- Molecular weight: 416.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.28
- LogP: 5.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration that inhibits by 50% depolarization induced by 5M NMDA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1nc2c(O)nc3cc(Cl)c(-n4cnnc4)cc3n2n1
- Properties:
- ChEMBL ID: CHEMBL267276
- Preferred name: TQX-173
- Molecule type: Small molecule
- Molecular weight: 331.68
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.32
- LogP: 0.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2c3cc(-n4cnnc4)c(Cl)cc3[nH]c(=O)n2n1
- Properties:
- ChEMBL ID: CHEMBL427734
- Molecule type: Small molecule
- Molecular weight: 330.69
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.17
- LogP: 1.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to Tyr995 residues) beta1 (Gln21 to Asp728 residues) expressed in CHO cells by ELISA based solid phase binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Integrin alpha-5/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4636873
- Molecule type: Unknown
- Molecular weight: 738.68
- Heavy atoms: 52
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 291.23
- LogP: -0.55
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 921; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4633117
- Molecule type: Unknown
- Molecular weight: 674.63
- Heavy atoms: 47
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 8
- TPSA: 282
- LogP: -1.92
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin-like activity of rabbit reticulocyte 20S proteasome
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL229606
- Molecule type: Small molecule
- Molecular weight: 660.82
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 164.36
- LogP: 4.6
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2220; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL229446
- Molecule type: Small molecule
- Molecular weight: 760.89
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 193.74
- LogP: 4.59
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.23