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: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of glutamate-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4638687
- Molecule type: Unknown
- Molecular weight: 986.62
- Heavy atoms: 70
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 127.58
- LogP: 8.55
- Rotatable bonds: 30
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 890; units nM; pChEMBL 6.05
- type IC50; relation =; value 891.25; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL489624
- Molecule type: Small molecule
- Molecular weight: 357.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H661
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c([N+](=O)[O-])c3)c(COC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL3219946
- Molecule type: Small molecule
- Molecular weight: 1663.47
- Heavy atoms: 119
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 36
- TPSA: 634.68
- LogP: 1.18
- Rotatable bonds: 23
- Ring count: 13
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo inhibition of chymotrypsin like 20S proteasome
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C
- Properties:
- ChEMBL ID: CHEMBL448088
- Molecule type: Small molecule
- Molecular weight: 664.84
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 162.93
- LogP: 4.63
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1045; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C
- Properties:
- ChEMBL ID: CHEMBL488718
- Molecule type: Small molecule
- Molecular weight: 551.68
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 133.83
- LogP: 4.1
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: The ability to induce differentiation of human promyelocytic leukemia cell line HL-60 to mature granulocytes was determined by nitro blue tetrazolium (NBT) reduction assay; Inactive
- 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: CC1(C)CCC(C)(C)c2cc3c(cc21)N=C(c1ccc(C(=O)O)cc1)CC(=O)N3
- Properties:
- ChEMBL ID: CHEMBL40174
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.76
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## 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 ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)nc(-c1ccc(C(=O)O)cc1)n3-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL36752
- Molecule type: Small molecule
- Molecular weight: 424.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 6.74
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity was measured against COS cell
- Assay organism: Cercopithecidae
- Assay cell type: COS-1
- Target name: COS-1
- Target type: CELL-LINE
- Target organism: Chlorocebus aethiops

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL41473
- Molecule type: Small molecule
- Molecular weight: 524.85
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.14
- LogP: 5.23
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL39153
- Molecule type: Small molecule
- Molecular weight: 526.86
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.14
- LogP: 4.84
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mGlu8 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@]1(C(=O)O)C[C@@H]1CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL34880
- Molecule type: Small molecule
- Molecular weight: 195.11
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -1.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6510; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: N[C@@]1(C(=O)O)C[C@@H]1CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL227288
- Molecule type: Small molecule
- Molecular weight: 195.11
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -1.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of trypsin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Trypsin
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)N[C@H](C(=O)NCc1ccc(C(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4634101
- Molecule type: Unknown
- Molecular weight: 600.64
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 154.6
- LogP: 5.24
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45000; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4633204
- Molecule type: Unknown
- Molecular weight: 697.71
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 166.63
- LogP: 6.66
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antithrombotic activity in Sprague-Dawley rat arteriovenous shunt thrombosis model assessed as wet/dry weight reduction of thrombus at 1 mg/kg, iv incubated for 30 mins prior to testing
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3622610
- Molecule type: Protein
- Molecular weight: 429.43
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 183.48
- LogP: -1.08
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- 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: CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL916
- Preferred name: TIROFIBAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.61
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 2.95
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP-8
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C(=O)NO)c(C)c1C
- Properties:
- ChEMBL ID: CHEMBL307057
- Molecule type: Small molecule
- Molecular weight: 710.81
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 164.25
- LogP: 3.68
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL432532
- Molecule type: Small molecule
- Molecular weight: 576.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 155.02
- LogP: 0.96
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in Chk1 phosphorylation at Ser345 in human COLO205 cells after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## 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: COC(=O)c1sccc1S(=O)(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
- Properties:
- ChEMBL ID: CHEMBL1958467
- Molecule type: Small molecule
- Molecular weight: 617.65
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 144.92
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Cks1-Skp2 (unknown origin) interaction after 30 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc(-c2ccncc2)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL3633442
- Molecule type: Small molecule
- Molecular weight: 299.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.95
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)c3cccnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3633427
- Molecule type: Small molecule
- Molecular weight: 396.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.54
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 1 (24 to 144 residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL3581647
- Preferred name: BIRABRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 492
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.4
- LogP: 5.53
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38.5; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
- Properties:
- ChEMBL ID: CHEMBL4228445
- Molecule type: Small molecule
- Molecular weight: 500.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.78
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human GPR55 expressed in human U2OS cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment preincubated for 30 mins followed by LPI addition and measured after 75 mins by microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: G-protein coupled receptor 55
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)CC3
- Properties:
- ChEMBL ID: CHEMBL1484306
- Molecule type: Small molecule
- Molecular weight: 396.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.47
- LogP: 3.68
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

## 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: O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
- Properties:
- ChEMBL ID: CHEMBL1507657
- Molecule type: Small molecule
- Molecular weight: 408.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.47
- LogP: 4
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BCR-ABL H396R mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of tyrosine phosphorylation incubated for 3 hrs by immunoblotting analysis
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## 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: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human C8166 cells assessed as inhibition of syncytium cell formation after 3 days
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: C8166
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1NCCCN.Cl
- Properties:
- ChEMBL ID: CHEMBL3221742
- Molecule type: Small molecule
- Molecular weight: 245.71
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 2.09
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 69660; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: Cc1ccc(OCCCN)c([N+](=O)[O-])c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3221757
- Molecule type: Small molecule
- Molecular weight: 246.69
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.39
- LogP: 2.05
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.65