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 to ERalpha ligand binding domain
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL81
- Preferred name: RALOXIFENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 473.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70
- LogP: 6.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.38; units nM; pChEMBL 9.42

## Query Molecule B
- Canonical SMILES: CCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL46937
- Molecule type: Small molecule
- Molecular weight: 513.7
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.77
- LogP: 7.71
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis related protein expression in human A549 cells assessed as increase in Cyt-c expression at 20 uM incubated for 12 hrs by apoptosis antibody array
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2Oc3cc(C4CC(=O)c5c(O)cc(O)cc5O4)ccc3OC2c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)on2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4583969
- Molecule type: Unknown
- Molecular weight: 690.58
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.81
- LogP: 7.03
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## 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: COc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4463756
- Molecule type: Unknown
- Molecular weight: 640
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 157.25
- LogP: 6.01
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against HIV-1 protease (NL4-3)
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1CCOC[C@H]1O)[C@H](Cc1nnc(-c2ccccc2)o1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL364376
- Molecule type: Small molecule
- Molecular weight: 775.23
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 166.43
- LogP: 3.69
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.01; units nM; pChEMBL 11

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1CCOC[C@H]1O)[C@H](Cc1nnco1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL360212
- Molecule type: Small molecule
- Molecular weight: 699.13
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 166.43
- LogP: 2.02
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4161613
- Molecule type: Small molecule
- Molecular weight: 404.56
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 3.13
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12700; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL4172234
- Molecule type: Small molecule
- Molecular weight: 421.61
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 44.29
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL239233
- Molecule type: Small molecule
- Molecular weight: 395.51
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.06
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13660; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL391718
- Molecule type: Small molecule
- Molecular weight: 389.84
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.29
- LogP: 1.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of amyloid beta (1 to 42 residues) (unknown origin) aggregate-induced toxicity in rat PC12 cells assessed as cell viability at 4 to 100 ug/ml pre-incubated for 24 hrs with Abeta ( 1 to 42) followed by compound-Abeta (1 to 42) mixture addition to cells and measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-12
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL324842
- Preferred name: ROSMARINIC ACID
- Molecule type: Small molecule
- Molecular weight: 360.32
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 144.52
- LogP: 1.76
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 57200; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL3740785
- Molecule type: Small molecule
- Molecular weight: 461.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.99
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MST3 kinase domain
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase 24
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL522892
- Preferred name: DOVITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 392.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.04
- LogP: 2.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## 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 Kd; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human protein-tyrosine phosphatase 1B
- 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(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL393606
- Molecule type: Small molecule
- Molecular weight: 431.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.91
- LogP: 5.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: O=C(O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL392380
- Molecule type: Small molecule
- Molecular weight: 413.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 121.21
- LogP: 3.08
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against wild type zebrafish embryo melanocytes assessed as barely visible cells at 12.5 ug/ml treated for 72 hrs post fertilization starting from 6 to 24 hrs post fertilization
- Assay organism: Danio rerio
- Assay cell type: Melanocyte
- Target name: Melanocyte
- Target type: CELL-LINE
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: O=c1cc(CO)occ1O
- Properties:
- ChEMBL ID: CHEMBL287556
- Preferred name: KOJIC ACID
- Molecule type: Small molecule
- Molecular weight: 142.11
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## 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 Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1
- Properties:
- ChEMBL ID: CHEMBL600635
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production at 1 uM incubated for 15 to 60 mins before I-BOP addition by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293-A
- Target name: Thromboxane A2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1C1=C(O)CC(Cc2cccc3c2CCC(NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O
- Properties:
- ChEMBL ID: CHEMBL3354618
- Molecule type: Small molecule
- Molecular weight: 536.09
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- 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: CC1=C(O)CC(Cc2cccc3c2CCC(NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O
- Properties:
- ChEMBL ID: CHEMBL3354613
- Molecule type: Small molecule
- Molecular weight: 445.97
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.72

## 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: Antiproliferative activity against mouse BAF3 cells expressing TPR-Met after 72 hrs in absence of IL-3
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1766529
- Molecule type: Small molecule
- Molecular weight: 473.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.61
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1766543
- Molecule type: Small molecule
- Molecular weight: 509.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.68
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sodium channel voltage-sensing domain (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F
- Properties:
- ChEMBL ID: CHEMBL5199698
- Molecular weight: 385.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.03
- LogP: 5.16
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5184381
- Molecular weight: 372.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.36
- LogP: 3.77
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2.2.15.7 cells assessed as reduction in HBV DNA replication by TR-PCR analysis
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2.2.15.7
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL69863
- Preferred name: PICEATANNOL
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 96200; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: Clc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL178733
- Molecule type: Small molecule
- Molecular weight: 283.58
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 5.82
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RORgammat 5xRORE Assay in Jurkat Cells (Assay 2): Compounds described herein were tested for RORγ inverse agonist activity in a cell-based, transcriptional activity assay. Secreted Nanoluc® luciferase was used as a reporter for transcriptional activity of the full-length RORγt in Jurkat cells (ATCC, Cat. # TIB-152). A reporter plasmid was constructed by inserting 5 repeats of the ROR Response Element (RORE) AAAGTAGGTCA (SEQ ID NO: 1) into a commercially available promoterless plasmid pNL1.3[secNluc] (Promega, Cat. # N1021) using KpnI and HindIII restriction sites. The expression plasmid for RORγt was purchased (Geneocopoeia, Cat. # EX-T6988-M02). Jurkat cells (30 million cells) were transfected with 11 μg of EX-T6988-MO2 and 26 μg of the reporter plasmid in OptiMEM media using Lipofectamine LTX and Plus reagents (Life Technologies, Cat. #15338-100). After 5-6 hrs of incubation at 37° C./5% CO2, the cells were collected, resuspended in phenol-red free RPMI media containing 10% (v/v) delipidated FBS (Hyclone, Cat. # SH3855.03) and dispensed into 96-well clear bottom tissue culture plates (CoStar, Cat. #3603), at 80,000 cells per well. Tested compounds were added to the cells in the same media (final concentration of DMSO was 0.1% (v/v)), and the plates were incubated at 37° C./5% CO2 for 16-18 hrs. Luciferase activity in the conditioned supernatants was determined with NanoGlo assay reagents (Promega, Cat.# N1130). Percent inhibition values were calculated based on the fully inhibited and non-inhibited (DMSO) controls, and the values were regressed against concentrations of the tested compounds to derive IC50 values using a four-parameter non-linear fitting model.
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(O[C@H]2CC[C@H](C(F)(F)F)CC2)n3C2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5814159
- Molecular weight: 549.62
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.29
- LogP: 5.59
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 834794

## Query Molecule B
- Canonical SMILES: CCn1c(Cc2cccc(OC(F)F)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5758352
- Molecular weight: 557.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.52
- LogP: 4.51
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.26