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: Cytotoxicity against human LoVo cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2c[nH]c3ccccc23)[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL406538
- Molecule type: Small molecule
- Molecular weight: 701.39
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 2
- TPSA: 102.49
- LogP: 7.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL406537
- Molecule type: Small molecule
- Molecular weight: 841.55
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.77
- LogP: 8.27
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human SK-MEL-5 cells at 1 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-5
- Target name: SK-MEL-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccccc1)N2
- Properties:
- ChEMBL ID: CHEMBL1169906
- Molecule type: Small molecule
- Molecular weight: 341.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.19
- LogP: 3.91
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.7

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(F)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL1171336
- Molecule type: Small molecule
- Molecular weight: 359.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.19
- LogP: 4.05
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human SK-MEL-2 cells at 10 uM after 48 hrs by SRB assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-2
- Target name: SK-MEL-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2nnc3sc(SCc4ccccc4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL4211399
- Molecule type: Small molecule
- Molecular weight: 368.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 52.31
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL4204759
- Molecule type: Small molecule
- Molecular weight: 445.96
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 81.41
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PPAR gamma by GAL4 transactivation assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL217118
- Molecule type: Small molecule
- Molecular weight: 526.56
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 7.75
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL214719
- Molecule type: Small molecule
- Molecular weight: 527.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.42
- LogP: 7.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human full length HA-tagged CD95/FADD (unknown origin) protein-protein interaction transfected in HEK293T cells incubated for 4 hrs by renilla luciferase based protein-fragment complementation assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H](N)C(=O)NCCN(C(=O)CCS)[C@@H](CCCNC(=N)N)C(=O)NCCN(C(=O)CCCCCN)[C@@H](Cc1c[nH]cn1)C(=O)NCCN(C(=O)CCCCNC(=N)N)[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4454151
- Molecule type: Unknown
- Molecular weight: 1011.31
- Heavy atoms: 70
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 442.09
- LogP: -4.03
- Rotatable bonds: 39
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.01

## 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: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4469002
- Molecule type: Unknown
- Molecular weight: 928.14
- Heavy atoms: 64
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 15
- TPSA: 462.67
- LogP: -5.63
- Rotatable bonds: 33
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at wild type human A3 receptor L264'7.35A mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL119709
- Preferred name: IB-MECA
- Molecule type: Small molecule
- Molecular weight: 510.29
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.42
- LogP: 0.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.05; units nM; pChEMBL 10.29

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL464859
- Preferred name: NECA
- Molecule type: Small molecule
- Molecular weight: 308.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.41
- LogP: -1.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiabetic activity against C57BL/6J mouse assessed as reduction serum glucose AUC levels at 20 mg/kg, po measured up to 120 mins by IPGTT method
- Assay organism: Mus musculus
- Assay tissue: Serum
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2086614
- Molecule type: Small molecule
- Molecular weight: 353.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.2
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

## 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: N#Cc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL2086613
- Molecule type: Small molecule
- Molecular weight: 310.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 96.99
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at pig cerebral cortex CCK2 human by Packbard-Cobra counter analysis
- Assay organism: Homo sapiens
- Assay tissue: Cerebellar cortex
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CNC1=C(Cl)C(=O)OC1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5191421
- Molecular weight: 295.77
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: C#CCOC1OC(=O)C(Cl)=C1N(CC(C)C)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5171437
- Molecular weight: 325.84
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human LNCAP cells after 72 hrs by Cell-Titer Glo assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1)cn2C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4163872
- Molecule type: Small molecule
- Molecular weight: 432.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.45
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.5

## 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: COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4173925
- Molecule type: Small molecule
- Molecular weight: 418.41
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.77
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL106872
- Molecule type: Small molecule
- Molecular weight: 582.7
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 182.96
- LogP: -0.16
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1691; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL320335
- Molecule type: Protein
- Molecular weight: 568.68
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 196.95
- LogP: -0.42
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-sensitive blood stage Plasmodium falciparum 3D7 after 72 hrs by SYBR Green I-based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL250450
- Preferred name: ISOQUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 210.51
- LogP: -0.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5540; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3121246
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 3.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Aspergillus flavus AS3.3950 incubated for 24 hrs by absorbance based analysis
- Assay organism: Aspergillus flavus
- Target name: Aspergillus flavus
- Target type: ORGANISM
- Target organism: Aspergillus flavus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1/C=C/CCCCCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5414276
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.99
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.48

## 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: Cc1ccccc1/C=C/CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5421470
- Molecular weight: 190.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of CYP1A2 in human liver microsomes at 10 uM using phenacetin as substrate preincubated for 5 mins followed by NADPH generating system addition and measured after 20 mins relative to control
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2c(C)nnc2-c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL4578490
- Molecule type: Unknown
- Molecular weight: 387.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.26
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## 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: Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL4451357
- Molecule type: Unknown
- Molecular weight: 541.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.6
- LogP: 4.18
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Antiviral effect
- Label type: binary
- Binary semantics: toxic
- Assay description: Antiviral activity was evaluated in vitro against human Coxsackie virus as antiviral affect in agar-diffusion plaque-inhibition test(- => inhibition, diameter < = 5 mm)
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)Nc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL268253
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 61.36
- LogP: 3.04
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Antiviral effect; comment Not toxic

## Query Molecule B
- Canonical SMILES: Nc1ccccc1/N=C(/S)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL9457
- Molecule type: Small molecule
- Molecular weight: 243.34
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 50.41
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of RXRalpha in human SW620 cells assessed as reduction in c-Myc protein expression at 40 to 80 uM incubated for 15 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL12089
- Preferred name: BERBERINE CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 0.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## 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: COc1ccc2c(c1)CC[n+]1cc3c(OC)cccc3cc1-2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4637527
- Molecule type: Unknown
- Molecular weight: 327.81
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.34
- LogP: 0.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1