jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on fizz mRNA levels in C57BL/6 mouse BV2 cells at 1000 nM after 24 hrs by RT-PCR assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## 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: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4079333
- Molecule type: Small molecule
- Molecular weight: 525.03
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.02
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant against [3H]citalopram in murine kidney cells transfected with human serotonin transporter.
- Assay cell type: kidney
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)C1C2CCC(C[C@@H]1c1ccc(Cl)cc1)CN2C
- Properties:
- ChEMBL ID: CHEMBL345689
- Molecule type: Small molecule
- Molecular weight: 335.88
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.78

## 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 Ki; relation =; value 427; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: C[C@@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL2112916
- Molecule type: Small molecule
- Molecular weight: 339.84
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
- Assay organism: Bos taurus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(C(=O)OC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2314720
- Molecule type: Small molecule
- Molecular weight: 423.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.21
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: COc1cc2cc(OC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2311571
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 61.14
- LogP: 3.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CA9 assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL5542159
- Molecular weight: 391.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.23
- LogP: 4.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 413.8; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5561349
- Molecular weight: 381.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.23
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3409992
- Molecule type: Small molecule
- Molecular weight: 338.45
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.03
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.9

## 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 TDI; comment Active

## Query Molecule B
- Canonical SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4063636
- Molecule type: Small molecule
- Molecular weight: 457.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 119.97
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 8.5 x 10'-7 M 9,11 methanoepoxy-PGH2-induced platelet aggregation in human platelet rich plasma incubated for 1.5 mins at 37.5 degC
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: Platelet
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C=CCO[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@@H]1N(C(=O)OCC)N2C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL3251059
- Molecule type: Small molecule
- Molecular weight: 426.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.61
- LogP: 3.59
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: CCCCCC(O)CO[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@@H]1N=N2
- Properties:
- ChEMBL ID: CHEMBL3251056
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.48
- LogP: 3.96
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in monkey lateral temporal cortex at 4.92 to 6.6 mCi, iv administered as bolus dose measured at 120 mins by PET imaging analysis
- Assay organism: Macaca mulatta
- Assay tissue: Temporal cortex
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)N([11CH3])C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
- Properties:
- ChEMBL ID: CHEMBL2204350
- Molecule type: Small molecule
- Molecular weight: 461.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 4.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.63

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: [11CH3]NC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
- Properties:
- ChEMBL ID: CHEMBL2204352
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MBP
- Label type: binary
- Binary semantics: activity
- Assay description: Blood pressure lowering activity in spontaneously hypertensive rats (SHR) after 1 hour of administration (iv) of dose of 4 mg/kg; Did not last more than 1/2 hr (in vitro)
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(N2CCN(CC3CN=C4c5ccccc5NC(=O)N43)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL2114065
- Molecule type: Small molecule
- Molecular weight: 391.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.41
- LogP: 2.49
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## 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 MBP; comment Not Active

## Query Molecule B
- Canonical SMILES: COC1=Nc2ccccc2C2=NC(CN3CCN(c4cccc(OC)c4)CC3)CN12
- Properties:
- ChEMBL ID: CHEMBL71603
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 52.9
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5267374
- Molecular weight: 1017.25
- Heavy atoms: 70
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 13
- TPSA: 399.1
- LogP: -1.56
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19.4; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5280066
- Molecular weight: 1133.42
- Heavy atoms: 75
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 511.89
- LogP: -5.89
- Rotatable bonds: 28
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to antagonize 5-HT-evoked contractions mediated through 5-hydroxytryptamine 4 receptor activation in the guinea pig distal colon LMMP
- Assay organism: Cavia porcellus
- Assay tissue: Colon
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL68131
- Molecule type: Small molecule
- Molecular weight: 382.89
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.02
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.08; units nM; pChEMBL 10.1

## Query Molecule B
- Canonical SMILES: CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL142621
- Molecule type: Small molecule
- Molecular weight: 383.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.5
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HA22T cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HA22T
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)Cc3cccc(OC)c3OC)c2c1
- Properties:
- ChEMBL ID: CHEMBL413206
- Molecule type: Small molecule
- Molecular weight: 764.75
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 90
- LogP: 10.24
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: COc1ccc(CN(CCCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL415384
- Molecule type: Small molecule
- Molecular weight: 748.76
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 80.77
- LogP: 10.62
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of eIF4A (unknown origin) ATPase activity at <200 uM
- Assay organism: Homo sapiens
- Target name: Eukaryotic initiation factor 4A-I
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL1091250
- Preferred name: INDIGOTINDISULFONATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 422.4
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 166.94
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## 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: CCC(=O)OCN1C(=O)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL1374426
- Molecule type: Small molecule
- Molecular weight: 183.16
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.68
- LogP: -0.18
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1/C[N+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@]2(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]2N(CC5)C4)C[C@H]1[C@H]3C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4206805
- Molecule type: Small molecule
- Molecular weight: 673.88
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.42
- LogP: 6.12
- Rotatable bonds: 4
- Ring count: 12
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.52
- QED: 0.15

## 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 IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: C/C=C1/C[N+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@]2(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]2N(CC5)[C@H]4CC(C)=O)C[C@H]1[C@H]3C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4211170
- Molecule type: Small molecule
- Molecular weight: 729.94
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.49
- LogP: 6.47
- Rotatable bonds: 6
- Ring count: 12
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.53
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in EGFR levels in human BCC1 cells after 9 mins by Western blotting in presence of 665 nm laser light
- Assay organism: Homo sapiens
- Assay cell type: BCC1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6C(C)OCc1cccc(I)c1)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL2158211
- Molecule type: Small molecule
- Molecular weight: 768.7
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 9.13
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## 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: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)C(CCC(=O)O)[C@@H]4C)c(C)c3C(C)OCc1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL2158212
- Molecule type: Small molecule
- Molecular weight: 768.7
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 9.65
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against elastase
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL86453
- Molecule type: Small molecule
- Molecular weight: 639.8
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.56
- LogP: 1.52
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC
- Properties:
- ChEMBL ID: CHEMBL314777
- Molecule type: Small molecule
- Molecular weight: 655.84
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.56
- LogP: 2.16
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.44