jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for 5-hydroxytryptamine 1A receptor in HeLa transfected cell type using [3H]8-OH-DPAT as radioligand
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL119264
- Preferred name: GR-55562
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.46
- LogP: 4.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 842; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C\CN(C)C
- Properties:
- ChEMBL ID: CHEMBL2111779
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.58
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MGAT3 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL2376322
- Molecule type: Small molecule
- Molecular weight: 373.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.37
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2511.89; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL2376321
- Molecule type: Small molecule
- Molecular weight: 439.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 2.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of ciprofloxacin-antibacterial activity against wild-type Staphylococcus aureus ATCC 25923 assessed as reduction in ciprofloxacin MIC by M7-A7 CLSI microdilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1651180
- Molecule type: Small molecule
- Molecular weight: 378.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.59
- LogP: 5.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## 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: COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
- Properties:
- ChEMBL ID: CHEMBL772
- Preferred name: RESERPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 608.69
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 117.78
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PTP1B expressed in Escherichia coli BL21 DE3 using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL519069
- Molecule type: Small molecule
- Molecular weight: 337.22
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 5.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL1946281
- Molecule type: Small molecule
- Molecular weight: 298.79
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 5.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory binding affinity towards recombinant human T-cell leukemia virus type I (HTLV-1) protease
- Assay organism: human T-cell leukemia virus type 1
- Target name: Gag-Pro polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2)C(C)C)CSC1(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL415620
- Molecule type: Small molecule
- Molecular weight: 1030.28
- Heavy atoms: 71
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 14
- TPSA: 336.24
- LogP: -0.69
- Rotatable bonds: 27
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL296588
- Preferred name: PEPSTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 685.9
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 223.26
- LogP: 1.47
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein kinase C alpha
- Assay organism: Homo sapiens
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL311399
- Molecule type: Small molecule
- Molecular weight: 550.52
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 202.72
- LogP: 2.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C(NC1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL49354
- Molecule type: Small molecule
- Molecular weight: 550.52
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 202.72
- LogP: 2.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JNK phosphorylation in anisomycin-stimulated HEK293T cells at 50 uM treated 16 hrs before anisomycin challenge measured after 5 to 10 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: c-Jun N-terminal kinase, JNK
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)c1OC
- Properties:
- ChEMBL ID: CHEMBL1981814
- Molecule type: Small molecule
- Molecular weight: 387.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 78.41
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## 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: Cn1nc(-c2ccc3c(c2)OCO3)nc2c(=O)n(C)c(=O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL2151190
- Molecule type: Small molecule
- Molecular weight: 313.27
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.13
- LogP: -0.23
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells assessed as reduction in cell viability by trypan blue method
- 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: O=c1c2ccccc2nc2n1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3120244
- Molecule type: Small molecule
- Molecular weight: 202.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 0.83
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67770; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: Nc1ccccc1CN1CC[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4212360
- Molecule type: Small molecule
- Molecular weight: 530.53
- Heavy atoms: 37
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 224.86
- LogP: -3.99
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U251 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1c2cc(OCCCc3ccccc3)ccc2c2ccnc(C)c21
- Properties:
- ChEMBL ID: CHEMBL2314672
- Molecule type: Small molecule
- Molecular weight: 372.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 6.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29900; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCCCc3ccccc3)cc1n2CCCc1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2314903
- Molecule type: Small molecule
- Molecular weight: 605.62
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 18.04
- LogP: 5.09
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Lipid lowering activity in zebrafish embryos by Nile red fat metabolism assay
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c3oc4ccccc4c(=O)c13)OC(C)(C)CC2
- Properties:
- ChEMBL ID: CHEMBL2437081
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 4.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 730; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: COc1ccc2c(=O)c3ccccc3oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL186020
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 2.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum ItG after 72 hrs by lactate dehydrogenase assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=c1cc(I)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL220442
- Molecule type: Small molecule
- Molecular weight: 370.1
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: -2.25
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Coxsackievirus B3 (strain Nancy) infected in african green monkey Vero cells assessed as inhibition of virus-induced cytopathic effect after 3 days by MTS-based CPE reduction assay
- Assay organism: Coxsackievirus B3 (strain Nancy)
- Assay cell type: Vero
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1163676
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 5.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Granta lymphoma cancer cell line
- Assay organism: Homo sapiens
- Assay cell type: Granta
- Target name: Granta
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1([C@H]2Cc3ccc4c(c3O2)-n2cc(C(=O)O)c(=O)c3cc(F)c(N5CC[C@H](N)C5)c(c32)O4)CO1
- Properties:
- ChEMBL ID: CHEMBL101871
- Molecule type: Small molecule
- Molecular weight: 479.46
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.55
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C[C@H]([C@@]1(C)CO1)O2
- Properties:
- ChEMBL ID: CHEMBL369474
- Preferred name: PSOROSPERMIN
- Molecule type: Small molecule
- Molecular weight: 340.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.43
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 2. (Class of assay: confirmatory)
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cccc1/C=C1/C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1423709
- Molecule type: Small molecule
- Molecular weight: 343.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.34
- LogP: 1.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55300; units nM; pChEMBL 4.26; comment inactive

## Query Molecule B
- Canonical SMILES: CN(CCCC(=O)O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1717912
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.4
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.72