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: Inhibition of HDAC-6 (unknown origin) expressed in Escherichia coli BL21 (DE3) in HeLa nuclear extract using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by Bradford reagent method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33.1; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: O=C(CCCCCNC(=O)c1cccc2cc3ccccc3nc12)NO
- Properties:
- ChEMBL ID: CHEMBL5206589
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 3.18
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SGC-7901 cells assessed as cell inhibition measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Cn2c3ccccc3c3ccnc(C(=O)c4ccccc4)c32)c1
- Properties:
- ChEMBL ID: CHEMBL5436715
- Molecular weight: 376.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 5.78
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25400; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by beta arrestin-recruitment mediated luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HTLA
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15200; units nM; pChEMBL 4.82
- type IC50; relation =; value 15848.93; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL64391
- Preferred name: ITRACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 705.65
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 104.7
- LogP: 5.58
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N.Cl
- Properties:
- ChEMBL ID: CHEMBL2112075
- Molecule type: Small molecule
- Molecular weight: 445.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.28
- LogP: 5.14
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL280822
- Preferred name: CGP-20712A
- Molecule type: Small molecule
- Molecular weight: 494.47
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 131.86
- LogP: 2.32
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant rat liver arginase
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL288114
- Preferred name: GALLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 170.12
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 0.5
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL200715
- Preferred name: (-)-CATECHIN
- Molecule type: Small molecule
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis CNCTC My 331/88 using 1 month stored compound at room temperature in DMSO after 14 to 21 days by microdilution method
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3800474
- Molecule type: Small molecule
- Molecular weight: 372.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 125.2
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## 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=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Cl)cc3)s2)cc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3798295
- Molecule type: Small molecule
- Molecular weight: 408.85
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 112.06
- LogP: 4.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HT-29 cells up to 25 uM by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1Cc2oc(cc2C=O)[C@@H](O)[C@@](C)(O)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H](OC(C)=O)C1
- Properties:
- ChEMBL ID: CHEMBL518107
- Preferred name: LOPHODIOL A
- Molecule type: Small molecule
- Molecular weight: 434.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 135.8
- LogP: 1.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.31

## 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: C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@H](C)/C=C/C=C(/C)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL453780
- Preferred name: LOPHODIENONE
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.6
- LogP: 5.01
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H]4C[C@@H](O)CC(=O)O4)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL182961
- Molecule type: Small molecule
- Molecular weight: 543.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.07
- LogP: 4.84
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL181604
- Molecule type: Small molecule
- Molecular weight: 508.59
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 6.64
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR gamma
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL147937
- Molecule type: Small molecule
- Molecular weight: 384.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.96
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 104; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: CC1(C)CC=C(c2cccs2)c2cc(C(=O)Oc3ccc(C(=O)O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL148327
- Molecule type: Small molecule
- Molecular weight: 404.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 5.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CypA (unknown origin) assessed as inhibition constant by isomer specific proteolysis assay
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL5185739
- Molecular weight: 1217.65
- Heavy atoms: 86
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 301.66
- LogP: 2.99
- Rotatable bonds: 17
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at cloned human mu-opioid receptor
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
- Properties:
- ChEMBL ID: CHEMBL312792
- Molecule type: Small molecule
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.86
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL76573
- Molecule type: Small molecule
- Molecular weight: 423.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.59
- LogP: 3.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Glutathione S-transferase P
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)NCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4760889
- Molecule type: Unknown
- Molecular weight: 521.49
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 5.36
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.23

## 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: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4129274
- Molecule type: Small molecule
- Molecular weight: 851.47
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 183.34
- LogP: 4.76
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.17

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

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CC(C)(C)N(C)C(C)(C)C4)nc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4644274
- Molecule type: Unknown
- Molecular weight: 514.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.94
- LogP: 5.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4636056
- Molecule type: Unknown
- Molecular weight: 579.75
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.02
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCCN4CCCCC4)ccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL599644
- Molecule type: Small molecule
- Molecular weight: 536.76
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 7.57
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium- and chloride-dependent GABA transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
- Properties:
- ChEMBL ID: CHEMBL1027
- Preferred name: TIAGABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.56
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 40.54
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## 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: O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
- Properties:
- ChEMBL ID: CHEMBL4436249
- Molecule type: Unknown
- Molecular weight: 443.85
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.86
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1