jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ILS
- Label type: binary
- Binary semantics: activity
- Assay description: Percentage increase in lifespan of P388 tumor-bearing mice compared with tumor-bearing controls at optimal dose of 65 mg/kg/day; NA= Not active
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)CC(=O)N/N=C\c1cccc2cc3cccnc3nc12
- Properties:
- ChEMBL ID: CHEMBL158306
- Molecule type: Small molecule
- Molecular weight: 322.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.24
- LogP: 1.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.22
- QED: 0.35

## 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 ILS; comment Not Active

## Query Molecule B
- Canonical SMILES: C(=N/NC1=NCCN1)/c1cccc2cc3ncccc3nc12
- Properties:
- ChEMBL ID: CHEMBL156357
- Molecule type: Small molecule
- Molecular weight: 290.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.56
- LogP: 1.67
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human full length PKA-R2alpha expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
- Assay organism: Homo sapiens
- Target name: cAMP-dependent protein kinase type II-alpha regulatory subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4203735
- Molecule type: Unknown
- Molecular weight: 2097.71
- Heavy atoms: 148
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 28
- TPSA: 736.04
- LogP: -1.21
- Rotatable bonds: 68
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4204708
- Molecule type: Unknown
- Molecular weight: 2081.71
- Heavy atoms: 147
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 27
- TPSA: 715.81
- LogP: -0.18
- Rotatable bonds: 67
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 RES056 harboring K103N/Y181C double mutant infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against chinese hamster CHO cells transfected with CYP1A1 assessed as inhibition of cell growth after 96 hrs by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(N3CC(CCl)c4ccc(O)cc43)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4875732
- Molecule type: Unknown
- Molecular weight: 328.8
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 48.49
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CC(CCl)c2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL1967810
- Molecule type: Small molecule
- Molecular weight: 283.75
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV genotype 1b hexa-histidine-tagged NS5B polymerase expressed in baculovirus infected cell system
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)N(c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL3121335
- Molecule type: Small molecule
- Molecular weight: 577.58
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.44
- LogP: 6.13
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CN1CCC(N(c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3121341
- Molecule type: Small molecule
- Molecular weight: 518.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.08
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against transgenic Plasmodium berghei expressing PbGFP-Luc-con infected in human HuH7 cells assessed as reduction of parasite motility at 15 uM by luciferase based assay
- Assay organism: Plasmodium berghei
- Assay cell type: Huh-7
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1928850
- Preferred name: BALSAMINOSIDE B
- Molecule type: Small molecule
- Molecular weight: 620.87
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 139.84
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.23

## 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: CC(=O)O[C@H]1C=C2[C@@H](CC[C@H](OC(C)=O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)CC[C@@]3(C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1928853
- Preferred name: TRIACETYLBALSAMINOL F
- Molecule type: Small molecule
- Molecular weight: 584.84
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 7.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L1210 cells after 48 hrs
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.NCCCCNCCCCNCc1c2ccccc2c(CNCCCCNCCCCN)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL558186
- Molecule type: Small molecule
- Molecular weight: 557.27
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 100.16
- LogP: 4.81
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.08

## 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 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: Cl.NCCCCNCCCNCc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL537020
- Molecule type: Small molecule
- Molecular weight: 411.85
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 53.32
- LogP: 3.2
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates after 1 hr by SDS-PAGE analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Proteasome Macropain subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(C)=[N+]2C1=C(CCCCc1cn([C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc3ccc(CN)cc3)nn1)c1c(C)cc(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL2326269
- Molecule type: Unknown
- Molecular weight: 1045.12
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 212.13
- LogP: 6.74
- Rotatable bonds: 24
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=CC(C)=[N+]2C1=C(CCCCc1cn([C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc3ccc(CN)cc3)nn1)c1c(C)cc(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL2326268
- Molecule type: Small molecule
- Molecular weight: 982.06
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 186.11
- LogP: 7.08
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Surface plasmon resonance (SPR): Methods for Determining IC50s.The present method includes utility of a Surface plasmon resonance (SPR)- based biosensor (Biacore GE Healthcare, Uppsala, Sweden) to characterize BCL-2 inhibitors.Biacore utilizes the phenomenon of surface plasmon resonance (SPR) to detect and measure binding interactions. In a typical Biacore experiment, one of the interacting molecules (ligand) is immobilized on a flexible dextran matrix while the interacting partner (analyte) is allowed to flow across that surface. A binding interaction results in an increase in mass on the sensor surface and a corresponding direct change in the refractive index of the medium in the vicinity of the sensor surface. Changes in refractive index or signal are recorded in resonance units (R.U.) Signal changes due to association and dissociation of complexes are monitored in a non-invasive manner, continuously and in real-time, the results of which are reported in the form of a sensorgram.
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[S+]([O-])c3ccc4c(c3)OCCO4)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
- Properties:
- ChEMBL ID: CHEMBL3976266
- Molecule type: Small molecule
- Molecular weight: 699.87
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.22
- LogP: 5.69
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 631.49; units nM; pChEMBL 6.2; comment 326201

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[S+]([O-])c3ccc(C(C)=O)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
- Properties:
- ChEMBL ID: CHEMBL3927159
- Molecule type: Small molecule
- Molecular weight: 683.88
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: 6.12
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Log of effective concentration against human immunodeficiency virus type 1 using cell-based replication assay in MT-4 cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL369841
- Molecule type: Small molecule
- Molecular weight: 355.74
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.62
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 269.15; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL367945
- Molecule type: Small molecule
- Molecular weight: 397.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.62
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 % Ctrl; relation =; value 102.5; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
- Assay tissue: Liver
- Target name: Type-1 angiotensin II receptor B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2C2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL323244
- Molecule type: Small molecule
- Molecular weight: 416.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.97
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL439968
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.97
- LogP: 5.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse Sal cells expressing human IGF-1R assessed as [3H]thymidine incorporation after 72 hrs by scintillation assay
- Assay organism: Mus musculus
- Assay cell type: Sal
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
- Properties:
- ChEMBL ID: CHEMBL401766
- Molecule type: Small molecule
- Molecular weight: 453.93
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.86
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL505919
- Molecule type: Small molecule
- Molecular weight: 620.15
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 129.82
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-fibrogenic activity against human Pulmonary fibroblast cells assessed as mitigation of TGF-beta1 induced ACTA2 mRNA expression level pretreated for 1hrs followed by TGF-beta1 stimulation and measured after 3 days by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5437069
- Molecular weight: 281.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.08
- LogP: 1.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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(NO)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5423557
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.08
- LogP: 2.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1