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 Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase CBL-B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(Br)ccc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL5269966
- Molecular weight: 636.35
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 184.03
- LogP: 1.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: Cn1cc(Br)cc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL5274960
- Molecular weight: 636.35
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 184.03
- LogP: 1.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Postcoital antifertility activity in rat assessed as viable/resorbing fetuses at 1 ug, sc qd for 11 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)C2=C(c3ccc(OC)cc3)CCc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3248024
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.56

## 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: COc1ccc(C(=O)C2C(c3ccc(OC)cc3)=CCc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3248023
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.31
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293T cells assessed as cell viability incubated for 72 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cccc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cccn3C)cc1C2=O.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4796235
- Molecule type: Unknown
- Molecular weight: 809.8
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 160.4
- LogP: -3.18
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Cn1cc(NC(=O)c2cccn2C)cc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cccn5C)cn4C)cn3C)cc1C2=O.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4780079
- Molecule type: Unknown
- Molecular weight: 1176.18
- Heavy atoms: 83
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 262.49
- LogP: -1.41
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against imatinib-resistant human K562 cells expressing Bcr-Abl Q252H mutant after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
- Properties:
- ChEMBL ID: CHEMBL2178268
- Molecule type: Small molecule
- Molecular weight: 589.63
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.86
- LogP: 4.92
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.45; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Br)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL2178278
- Molecule type: Small molecule
- Molecular weight: 640.47
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.86
- LogP: 4.99
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.83
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4293932
- Molecule type: Small molecule
- Molecular weight: 331.81
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.47
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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 TGI; comment Active

## Query Molecule B
- Canonical SMILES: CN1CCN(CC(=O)n2cc(/C(C#N)=C/c3cccc4cnccc34)c3ccccc32)CC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4581464
- Molecule type: Unknown
- Molecular weight: 549.55
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.46
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)ncc1Br
- Properties:
- ChEMBL ID: CHEMBL1170378
- Molecule type: Small molecule
- Molecular weight: 517.43
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.86
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)ncc1Br
- Properties:
- ChEMBL ID: CHEMBL1171403
- Molecule type: Small molecule
- Molecular weight: 605.95
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.23
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Neurotensin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCNC(=O)CCCCC[n+]1cc(S(=O)(=O)[O-])ccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3787095
- Molecule type: Small molecule
- Molecular weight: 1769.8
- Heavy atoms: 122
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 20
- TPSA: 597.2
- LogP: 4.4
- Rotatable bonds: 41
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.01; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3786852
- Molecule type: Small molecule
- Molecular weight: 1387.24
- Heavy atoms: 94
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 536.89
- LogP: 1.3
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR2
- Target name: Fibroblast growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL2180605
- Molecule type: Small molecule
- Molecular weight: 479.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.7
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 82.5; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
- Properties:
- ChEMBL ID: CHEMBL352308
- Molecule type: Small molecule
- Molecular weight: 501.63
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 84.87
- LogP: 6.04
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the ability to inhibit kainic acid (KA)-induced inward currents in Xenopus oocytes injected with poly {A+) mRNA from rats
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)Cc1cc(O)nc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL294796
- Molecule type: Small molecule
- Molecular weight: 273.61
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.65
- LogP: 2.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: O=P(O)(O)Cc1cc(O)nc2cc(Cl)cc(Cl)c12
- Properties:
- ChEMBL ID: CHEMBL61550
- Molecule type: Small molecule
- Molecular weight: 308.06
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.65
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U937 cells
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(I)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL325480
- Preferred name: 5-IODOISATIN
- Molecule type: Small molecule
- Molecular weight: 273.03
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 1.43
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53400; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: O=C1Nc2c(Br)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL228239
- Molecule type: Small molecule
- Molecular weight: 226.03
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 1.58
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoal activity against chloroquine/mefloquine/pyrimethamine-resistant Plasmodium falciparum C235 assessed as growth inhibition after 72 hrs by SYBR Green dye-based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Nc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3134088
- Molecule type: Small molecule
- Molecular weight: 440.57
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 3.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 242; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(NS(=O)(=O)c3ccccc3)cc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3134086
- Molecule type: Small molecule
- Molecular weight: 564.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 6.41
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc2c(cc1O)[C@@]1(CO)CCCC(C)(C)[C@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL2385625
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15020; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@](C)(COC(=O)/C=C\c3ccc(O)c(OC)c3)[C@@H]2CC[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL2385634
- Molecule type: Small molecule
- Molecular weight: 482.66
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.45
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuropeptide FF receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5532481
- Molecular weight: 596.26
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 7.16
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 959; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(CC(=O)NCC2(Cc3ccc(Cl)c(Cl)c3)CCN(Cc3ccccc3)CC2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL5562200
- Molecular weight: 567.99
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.89
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Norepinephrine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2occc2c1
- Properties:
- ChEMBL ID: CHEMBL3397793
- Molecule type: Small molecule
- Molecular weight: 413.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.63
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33.6; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: COc1cccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL3397798
- Molecule type: Small molecule
- Molecular weight: 403.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.23