jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in Vero E6 cells assessed as reduction in viral replication measured after 24 hrs by plaque-reduction assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero C1008
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4764751
- Molecule type: Unknown
- Molecular weight: 464.5
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.16
- LogP: 1.86
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## 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 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4796938
- Molecule type: Unknown
- Molecular weight: 452.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.16
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial VIM2 (27 to 266 residues) expressed in Escherichia coli Transetta (DE3) cells using FC-5 as substrate by fluorescence assay
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4167648
- Molecule type: Small molecule
- Molecular weight: 269.32
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: 1.2
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.57; units nM; pChEMBL 8.02
- type IC50; relation =; value 13.8; units nM; pChEMBL 7.86

## Query Molecule B
- Canonical SMILES: C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4175515
- Molecule type: Small molecule
- Molecular weight: 271.31
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 1.63
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human HuH7 cells assessed as increase in LC3-2 formation at cytotoxic IC50 level after 72 hrs by Western blotting method
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(=O)N3CCN(c4ccncc4)CC3)nn2-c2ccc3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3338794
- Molecule type: Small molecule
- Molecular weight: 474.57
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.15
- LogP: 4.75
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.38

## 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: Cc1ccc(-c2cc(C(=O)NCc3cccnc3)nn2-c2ccc3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3338807
- Molecule type: Small molecule
- Molecular weight: 419.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards alpha-adrenoceptor of calf cortex membrane Site A using [3H]clonidine
- Target name: Cerebral cortex alpha adrenergic receptor
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CN1CCN2c3ccccc3Cc3sccc3C2C1
- Properties:
- ChEMBL ID: CHEMBL13644
- Molecule type: Small molecule
- Molecular weight: 270.4
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 3.15
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
- Properties:
- ChEMBL ID: CHEMBL544428
- Preferred name: MIANSERIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 300.83
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.51
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcription activator BRG1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccncc1)Nc1ccnc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4290675
- Molecule type: Small molecule
- Molecular weight: 248.67
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.91
- LogP: 2.77
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 770; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: Cc1csc(NC(=O)Nc2ccnc(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4282784
- Molecule type: Small molecule
- Molecular weight: 268.73
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human D-54MG cells assessed as cell growth inhibition inhibition incubated for 3 days
- Assay organism: Homo sapiens
- Assay cell type: D-54MG
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)/C(=C/c2ccc(C3=NOB(c4ccccc4)N3)cc2)CCC1(C)C
- Properties:
- ChEMBL ID: CHEMBL5408037
- Molecular weight: 384.33
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 5.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47400; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: CCC1=C(C)/C(=C/c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CCC1(C)C
- Properties:
- ChEMBL ID: CHEMBL5433894
- Molecular weight: 427.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 7.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to decrease the growth rate to 50% of control was evaluated against HCMV by using plaque reduction assay.
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63000; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ICAM1 induction in human A549 cells pretreated for 1 hr in presence of IL1alpha for 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL448636
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.39
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16100; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: C=C1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O
- Properties:
- ChEMBL ID: CHEMBL518687
- Molecule type: Small molecule
- Molecular weight: 262.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.39
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Zea mays (maize) chloroplastic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting
- Assay organism: Zea mays
- Target name: Acetyl-CoA carboxylase
- Target type: SINGLE PROTEIN
- Target organism: Zea mays

## Reference Molecule A
- Canonical SMILES: Cc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC2(CCCCC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2271423
- Preferred name: Spiro-decanedione A
- Molecule type: Small molecule
- Molecular weight: 373.91
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.03
- LogP: 5.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CCc1cc(C)cc(CC)c1C1C(=O)N2CCOCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2270363
- Preferred name: PINOXADEN DIONE
- Molecule type: Small molecule
- Molecular weight: 316.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.85
- LogP: 1.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA1 using 4-nitrophenylacetate substrate by esterase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL307145
- Preferred name: PYROGALLOL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 126.11
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## 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 Ki; relation =; value 7410; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL506247
- Preferred name: TANNIC ACID
- Molecule type: Unknown
- Max clinical phase: 4
- Molecular weight: 1701.21
- Heavy atoms: 122
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 46
- TPSA: 777.98
- LogP: 4.84
- Rotatable bonds: 21
- Ring count: 11
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cells assessed as increase in SMN2 mRNA expression after 18 hrs by RT-PCR analysis
- Assay organism: Mus musculus
- Target name: m7GpppX diphosphatase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL251429
- Molecule type: Small molecule
- Molecular weight: 381.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.29
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## 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 EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2c(OCC3CCN(CC4CCNCC4)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL4105061
- Molecule type: Small molecule
- Molecular weight: 370.5
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 102.32
- LogP: 1.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium abscessus CIP104536 smooth variant assessed as reduction in viable colony forming unit at 0.12 ug/ml after 4 days by time-kill assay
- Assay organism: Mycobacteroides abscessus
- Target name: Mycobacteroides abscessus
- Target type: ORGANISM
- Target organism: Mycobacteroides abscessus

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCCCC1)c1cc2ccc(Br)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4090435
- Molecule type: Small molecule
- Molecular weight: 335.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(NC1CCCCCC1)c1cc2c(Cl)cc(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4090593
- Molecule type: Small molecule
- Molecular weight: 325.24
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 4.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human ERG flux expressed in HEK293 cells by patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@H](O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL3814374
- Molecule type: Small molecule
- Molecular weight: 609.53
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 7.38
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL3814418
- Molecule type: Small molecule
- Molecular weight: 595.5
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 6.99
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Fibroblast assessed as reduction in cell viability incubated for 48 hrs by cell titer-glo assay
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: Fibroblast
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
- Properties:
- ChEMBL ID: CHEMBL1472575
- Molecule type: Small molecule
- Molecular weight: 424.55
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.04
- LogP: 3.97
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CN(CCNCc1ccccn1)CCNCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4575344
- Molecule type: Unknown
- Molecular weight: 299.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 1.29
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 20 mins followed by substrate addition by ROS-Glo assay
- Assay organism: Homo sapiens
- Target name: Lysyl oxidase homolog 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1cnc(S(=O)(=O)c2ccc3ccccc3c2)s1
- Properties:
- ChEMBL ID: CHEMBL4565942
- Molecule type: Unknown
- Molecular weight: 304.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.05
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26800; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2csc(CN)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4463882
- Molecule type: Unknown
- Molecular weight: 362.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.87
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.91